# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/b88cd50a-7a67-47fe-9eb8-0b2166e3e107/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-AlAs (PBE)](https://mdr.nims.go.jp/datasets/8404aa19-cf7a-4a4a-b6fc-3dc1a25a068e) ## 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: - [ 4.041975382103258, 0.000000000000000, 0.000000000000000 ] # a - [ -2.020987691051629, 3.500453362372735, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.637916962067330 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.001859653611935 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.501859653611935 ] mass: 26.981539 - symbol: As # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376583331690962 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876583331690962 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.247403782919540, 0.142838640667128, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.285677281334257, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.150649670026688 ] # c*unit_cell: lattice: - [ 4.041975382103259, 0.000000000000000, 0.000000000000000 ] # a - [ -2.020987691051630, 3.500453362372735, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.637916962067330 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.001859653611935 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.501859653611935 ] mass: 26.981539 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376583331690962 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876583331690962 ] mass: 74.921600 reduced_to: 4supercell: lattice: - [ 12.125926146309776, 0.000000000000000, 0.000000000000000 ] # a - [ -6.062963073154888, 10.501360087118204, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.275833924134661 ] # c points: - symbol: Al # 1 coordinates: [ 0.111111111111112, 0.222222222222221, 0.000929826805967 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.444444444444445, 0.222222222222221, 0.000929826805967 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.777777777777779, 0.222222222222221, 0.000929826805967 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.111111111111112, 0.555555555555555, 0.000929826805967 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.444444444444445, 0.555555555555555, 0.000929826805967 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.777777777777779, 0.555555555555555, 0.000929826805967 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.111111111111112, 0.888888888888888, 0.000929826805967 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.444444444444445, 0.888888888888888, 0.000929826805967 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.777777777777779, 0.888888888888888, 0.000929826805967 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.111111111111112, 0.222222222222221, 0.500929826805967 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.444444444444445, 0.222222222222221, 0.500929826805967 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.777777777777779, 0.222222222222221, 0.500929826805967 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.111111111111112, 0.555555555555555, 0.500929826805967 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.444444444444445, 0.555555555555555, 0.500929826805967 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 15 coordinates: [ 0.777777777777779, 0.555555555555555, 0.500929826805967 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 16 coordinates: [ 0.111111111111112, 0.888888888888888, 0.500929826805967 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.444444444444445, 0.888888888888888, 0.500929826805967 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.777777777777779, 0.888888888888888, 0.500929826805967 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.222222222222221, 0.111111111111112, 0.250929826805967 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.555555555555555, 0.111111111111112, 0.250929826805967 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 21 coordinates: [ 0.888888888888888, 0.111111111111112, 0.250929826805967 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 22 coordinates: [ 0.222222222222221, 0.444444444444445, 0.250929826805967 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 23 coordinates: [ 0.555555555555555, 0.444444444444445, 0.250929826805967 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 24 coordinates: [ 0.888888888888888, 0.444444444444445, 0.250929826805967 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 25 coordinates: [ 0.222222222222221, 0.777777777777779, 0.250929826805967 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 26 coordinates: [ 0.555555555555555, 0.777777777777779, 0.250929826805967 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 27 coordinates: [ 0.888888888888888, 0.777777777777779, 0.250929826805967 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 28 coordinates: [ 0.222222222222221, 0.111111111111112, 0.750929826805967 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 29 coordinates: [ 0.555555555555555, 0.111111111111112, 0.750929826805967 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 30 coordinates: [ 0.888888888888888, 0.111111111111112, 0.750929826805967 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 31 coordinates: [ 0.222222222222221, 0.444444444444445, 0.750929826805967 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 32 coordinates: [ 0.555555555555555, 0.444444444444445, 0.750929826805967 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 33 coordinates: [ 0.888888888888888, 0.444444444444445, 0.750929826805967 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 34 coordinates: [ 0.222222222222221, 0.777777777777779, 0.750929826805967 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 35 coordinates: [ 0.555555555555555, 0.777777777777779, 0.750929826805967 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 36 coordinates: [ 0.888888888888888, 0.777777777777779, 0.750929826805967 ] mass: 26.981539 reduced_to: 19 - symbol: As # 37 coordinates: [ 0.111111111111112, 0.222222222222221, 0.188291665845481 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.444444444444445, 0.222222222222221, 0.188291665845481 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.777777777777779, 0.222222222222221, 0.188291665845481 ] mass: 74.921600 reduced_to: 37 - symbol: As # 40 coordinates: [ 0.111111111111112, 0.555555555555555, 0.188291665845481 ] mass: 74.921600 reduced_to: 37 - symbol: As # 41 coordinates: [ 0.444444444444445, 0.555555555555555, 0.188291665845481 ] mass: 74.921600 reduced_to: 37 - symbol: As # 42 coordinates: [ 0.777777777777779, 0.555555555555555, 0.188291665845481 ] mass: 74.921600 reduced_to: 37 - symbol: As # 43 coordinates: [ 0.111111111111112, 0.888888888888888, 0.188291665845481 ] mass: 74.921600 reduced_to: 37 - symbol: As # 44 coordinates: [ 0.444444444444445, 0.888888888888888, 0.188291665845481 ] mass: 74.921600 reduced_to: 37 - symbol: As # 45 coordinates: [ 0.777777777777779, 0.888888888888888, 0.188291665845481 ] mass: 74.921600 reduced_to: 37 - symbol: As # 46 coordinates: [ 0.111111111111112, 0.222222222222221, 0.688291665845481 ] mass: 74.921600 reduced_to: 37 - symbol: As # 47 coordinates: [ 0.444444444444445, 0.222222222222221, 0.688291665845481 ] mass: 74.921600 reduced_to: 37 - symbol: As # 48 coordinates: [ 0.777777777777779, 0.222222222222221, 0.688291665845481 ] mass: 74.921600 reduced_to: 37 - symbol: As # 49 coordinates: [ 0.111111111111112, 0.555555555555555, 0.688291665845481 ] mass: 74.921600 reduced_to: 37 - symbol: As # 50 coordinates: [ 0.444444444444445, 0.555555555555555, 0.688291665845481 ] mass: 74.921600 reduced_to: 37 - symbol: As # 51 coordinates: [ 0.777777777777779, 0.555555555555555, 0.688291665845481 ] mass: 74.921600 reduced_to: 37 - symbol: As # 52 coordinates: [ 0.111111111111112, 0.888888888888888, 0.688291665845481 ] mass: 74.921600 reduced_to: 37 - symbol: As # 53 coordinates: [ 0.444444444444445, 0.888888888888888, 0.688291665845481 ] mass: 74.921600 reduced_to: 37 - symbol: As # 54 coordinates: [ 0.777777777777779, 0.888888888888888, 0.688291665845481 ] mass: 74.921600 reduced_to: 37 - symbol: As # 55 coordinates: [ 0.222222222222221, 0.111111111111112, 0.438291665845481 ] mass: 74.921600 reduced_to: 55 - symbol: As # 56 coordinates: [ 0.555555555555555, 0.111111111111112, 0.438291665845481 ] mass: 74.921600 reduced_to: 55 - symbol: As # 57 coordinates: [ 0.888888888888888, 0.111111111111112, 0.438291665845481 ] mass: 74.921600 reduced_to: 55 - symbol: As # 58 coordinates: [ 0.222222222222221, 0.444444444444445, 0.438291665845481 ] mass: 74.921600 reduced_to: 55 - symbol: As # 59 coordinates: [ 0.555555555555555, 0.444444444444445, 0.438291665845481 ] mass: 74.921600 reduced_to: 55 - symbol: As # 60 coordinates: [ 0.888888888888888, 0.444444444444445, 0.438291665845481 ] mass: 74.921600 reduced_to: 55 - symbol: As # 61 coordinates: [ 0.222222222222221, 0.777777777777779, 0.438291665845481 ] mass: 74.921600 reduced_to: 55 - symbol: As # 62 coordinates: [ 0.555555555555555, 0.777777777777779, 0.438291665845481 ] mass: 74.921600 reduced_to: 55 - symbol: As # 63 coordinates: [ 0.888888888888888, 0.777777777777779, 0.438291665845481 ] mass: 74.921600 reduced_to: 55 - symbol: As # 64 coordinates: [ 0.222222222222221, 0.111111111111112, 0.938291665845481 ] mass: 74.921600 reduced_to: 55 - symbol: As # 65 coordinates: [ 0.555555555555555, 0.111111111111112, 0.938291665845481 ] mass: 74.921600 reduced_to: 55 - symbol: As # 66 coordinates: [ 0.888888888888888, 0.111111111111112, 0.938291665845481 ] mass: 74.921600 reduced_to: 55 - symbol: As # 67 coordinates: [ 0.222222222222221, 0.444444444444445, 0.938291665845481 ] mass: 74.921600 reduced_to: 55 - symbol: As # 68 coordinates: [ 0.555555555555555, 0.444444444444445, 0.938291665845481 ] mass: 74.921600 reduced_to: 55 - symbol: As # 69 coordinates: [ 0.888888888888888, 0.444444444444445, 0.938291665845481 ] mass: 74.921600 reduced_to: 55 - symbol: As # 70 coordinates: [ 0.222222222222221, 0.777777777777779, 0.938291665845481 ] mass: 74.921600 reduced_to: 55 - symbol: As # 71 coordinates: [ 0.555555555555555, 0.777777777777779, 0.938291665845481 ] mass: 74.921600 reduced_to: 55 - symbol: As # 72 coordinates: [ 0.888888888888888, 0.777777777777779, 0.938291665845481 ] mass: 74.921600 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 4.041975382103258, 0.000000000000000, 0.000000000000000 ] # a - [ -2.020987691051629, 3.500453362372735, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.637916962067330 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.001859653611935 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.501859653611935 ] mass: 26.981539 - symbol: As # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376583331690962 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876583331690962 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.247403782919540, 0.142838640667128, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.285677281334257, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.150649670026688 ] # c*phonon_supercell: lattice: - [ 20.209876910516297, 0.000000000000000, 0.000000000000000 ] # a - [ -10.104938455258148, 17.502266811863674, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.913750886201992 ] # c points: - symbol: Al # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.066666666666667, 0.933333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.266666666666667, 0.933333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.466666666666667, 0.933333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.666666666666667, 0.933333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.866666666666667, 0.933333333333333, 0.000619884537312 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 26 coordinates: [ 0.066666666666667, 0.133333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 27 coordinates: [ 0.266666666666667, 0.133333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 28 coordinates: [ 0.466666666666667, 0.133333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 29 coordinates: [ 0.666666666666667, 0.133333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 30 coordinates: [ 0.866666666666667, 0.133333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 31 coordinates: [ 0.066666666666667, 0.333333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 32 coordinates: [ 0.266666666666667, 0.333333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 33 coordinates: [ 0.466666666666667, 0.333333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 35 coordinates: [ 0.866666666666667, 0.333333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 36 coordinates: [ 0.066666666666667, 0.533333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 37 coordinates: [ 0.266666666666667, 0.533333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 38 coordinates: [ 0.466666666666667, 0.533333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 40 coordinates: [ 0.866666666666667, 0.533333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 41 coordinates: [ 0.066666666666667, 0.733333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 42 coordinates: [ 0.266666666666667, 0.733333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 43 coordinates: [ 0.466666666666667, 0.733333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 44 coordinates: [ 0.666666666666667, 0.733333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 45 coordinates: [ 0.866666666666667, 0.733333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 46 coordinates: [ 0.066666666666667, 0.933333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 47 coordinates: [ 0.266666666666667, 0.933333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 48 coordinates: [ 0.466666666666667, 0.933333333333333, 0.333953217870645 ] mass: 26.981539 reduced_to: 1 - 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