# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/fca36faa-6520-4a51-9595-2bc40f9e5200/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-GaAs (PBE)](https://mdr.nims.go.jp/datasets/45d1ef76-58ce-45fd-a68e-f72420433c21) ## 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: - [ 4.054074537129031, 0.000000000000000, 0.000000000000000 ] # a - [ -2.027037268564515, 3.510931537989380, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.672871430581501 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.002029591857158 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.502029591857158 ] mass: 69.723000 - symbol: As # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376413393445738 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876413393445738 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.246665420391646, 0.142412346862889, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.284824693725778, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.149860522625543 ] # c*unit_cell: lattice: - [ 4.054074537129032, 0.000000000000000, 0.000000000000000 ] # a - [ -2.027037268564516, 3.510931537989380, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.672871430581501 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.002029591857158 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.502029591857158 ] mass: 69.723000 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376413393445738 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876413393445738 ] mass: 74.921600 reduced_to: 4supercell: lattice: - [ 12.162223611387095, 0.000000000000000, 0.000000000000000 ] # a - [ -6.081111805693547, 10.532794613968141, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.345742861163002 ] # c points: - symbol: Ga # 1 coordinates: [ 0.111111111111112, 0.222222222222221, 0.001014795928579 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.444444444444445, 0.222222222222221, 0.001014795928579 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.777777777777779, 0.222222222222221, 0.001014795928579 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.111111111111112, 0.555555555555555, 0.001014795928579 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.444444444444445, 0.555555555555555, 0.001014795928579 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.777777777777779, 0.555555555555555, 0.001014795928579 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 7 coordinates: [ 0.111111111111112, 0.888888888888888, 0.001014795928579 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 8 coordinates: [ 0.444444444444445, 0.888888888888888, 0.001014795928579 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 9 coordinates: [ 0.777777777777779, 0.888888888888888, 0.001014795928579 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 10 coordinates: [ 0.111111111111112, 0.222222222222221, 0.501014795928579 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 11 coordinates: [ 0.444444444444445, 0.222222222222221, 0.501014795928579 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 12 coordinates: [ 0.777777777777779, 0.222222222222221, 0.501014795928579 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 13 coordinates: [ 0.111111111111112, 0.555555555555555, 0.501014795928579 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 14 coordinates: [ 0.444444444444445, 0.555555555555555, 0.501014795928579 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 15 coordinates: [ 0.777777777777779, 0.555555555555555, 0.501014795928579 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 16 coordinates: [ 0.111111111111112, 0.888888888888888, 0.501014795928579 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 17 coordinates: [ 0.444444444444445, 0.888888888888888, 0.501014795928579 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 18 coordinates: [ 0.777777777777779, 0.888888888888888, 0.501014795928579 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 19 coordinates: [ 0.222222222222221, 0.111111111111112, 0.251014795928579 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.555555555555555, 0.111111111111112, 0.251014795928579 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 21 coordinates: [ 0.888888888888888, 0.111111111111112, 0.251014795928579 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 22 coordinates: [ 0.222222222222221, 0.444444444444445, 0.251014795928579 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 23 coordinates: [ 0.555555555555555, 0.444444444444445, 0.251014795928579 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 24 coordinates: [ 0.888888888888888, 0.444444444444445, 0.251014795928579 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 25 coordinates: [ 0.222222222222221, 0.777777777777779, 0.251014795928579 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 26 coordinates: [ 0.555555555555555, 0.777777777777779, 0.251014795928579 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 27 coordinates: [ 0.888888888888888, 0.777777777777779, 0.251014795928579 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 28 coordinates: [ 0.222222222222221, 0.111111111111112, 0.751014795928579 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 29 coordinates: [ 0.555555555555555, 0.111111111111112, 0.751014795928579 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 30 coordinates: [ 0.888888888888888, 0.111111111111112, 0.751014795928579 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 31 coordinates: [ 0.222222222222221, 0.444444444444445, 0.751014795928579 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 32 coordinates: [ 0.555555555555555, 0.444444444444445, 0.751014795928579 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 33 coordinates: [ 0.888888888888888, 0.444444444444445, 0.751014795928579 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 34 coordinates: [ 0.222222222222221, 0.777777777777779, 0.751014795928579 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 35 coordinates: [ 0.555555555555555, 0.777777777777779, 0.751014795928579 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 36 coordinates: [ 0.888888888888888, 0.777777777777779, 0.751014795928579 ] mass: 69.723000 reduced_to: 19 - symbol: As # 37 coordinates: [ 0.111111111111112, 0.222222222222221, 0.188206696722869 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.444444444444445, 0.222222222222221, 0.188206696722869 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.777777777777779, 0.222222222222221, 0.188206696722869 ] mass: 74.921600 reduced_to: 37 - symbol: As # 40 coordinates: [ 0.111111111111112, 0.555555555555555, 0.188206696722869 ] mass: 74.921600 reduced_to: 37 - symbol: As # 41 coordinates: [ 0.444444444444445, 0.555555555555555, 0.188206696722869 ] mass: 74.921600 reduced_to: 37 - symbol: As # 42 coordinates: [ 0.777777777777779, 0.555555555555555, 0.188206696722869 ] mass: 74.921600 reduced_to: 37 - symbol: As # 43 coordinates: [ 0.111111111111112, 0.888888888888888, 0.188206696722869 ] mass: 74.921600 reduced_to: 37 - symbol: As # 44 coordinates: [ 0.444444444444445, 0.888888888888888, 0.188206696722869 ] mass: 74.921600 reduced_to: 37 - symbol: As # 45 coordinates: [ 0.777777777777779, 0.888888888888888, 0.188206696722869 ] mass: 74.921600 reduced_to: 37 - symbol: As # 46 coordinates: [ 0.111111111111112, 0.222222222222221, 0.688206696722869 ] mass: 74.921600 reduced_to: 37 - symbol: As # 47 coordinates: [ 0.444444444444445, 0.222222222222221, 0.688206696722869 ] mass: 74.921600 reduced_to: 37 - symbol: As # 48 coordinates: [ 0.777777777777779, 0.222222222222221, 0.688206696722869 ] mass: 74.921600 reduced_to: 37 - symbol: As # 49 coordinates: [ 0.111111111111112, 0.555555555555555, 0.688206696722869 ] mass: 74.921600 reduced_to: 37 - symbol: As # 50 coordinates: [ 0.444444444444445, 0.555555555555555, 0.688206696722869 ] mass: 74.921600 reduced_to: 37 - symbol: As # 51 coordinates: [ 0.777777777777779, 0.555555555555555, 0.688206696722869 ] mass: 74.921600 reduced_to: 37 - symbol: As # 52 coordinates: [ 0.111111111111112, 0.888888888888888, 0.688206696722869 ] mass: 74.921600 reduced_to: 37 - symbol: As # 53 coordinates: [ 0.444444444444445, 0.888888888888888, 0.688206696722869 ] mass: 74.921600 reduced_to: 37 - symbol: As # 54 coordinates: [ 0.777777777777779, 0.888888888888888, 0.688206696722869 ] mass: 74.921600 reduced_to: 37 - symbol: As # 55 coordinates: [ 0.222222222222221, 0.111111111111112, 0.438206696722869 ] mass: 74.921600 reduced_to: 55 - symbol: As # 56 coordinates: [ 0.555555555555555, 0.111111111111112, 0.438206696722869 ] mass: 74.921600 reduced_to: 55 - symbol: As # 57 coordinates: [ 0.888888888888888, 0.111111111111112, 0.438206696722869 ] mass: 74.921600 reduced_to: 55 - symbol: As # 58 coordinates: [ 0.222222222222221, 0.444444444444445, 0.438206696722869 ] mass: 74.921600 reduced_to: 55 - symbol: As # 59 coordinates: [ 0.555555555555555, 0.444444444444445, 0.438206696722869 ] mass: 74.921600 reduced_to: 55 - symbol: As # 60 coordinates: [ 0.888888888888888, 0.444444444444445, 0.438206696722869 ] mass: 74.921600 reduced_to: 55 - symbol: As # 61 coordinates: [ 0.222222222222221, 0.777777777777779, 0.438206696722869 ] mass: 74.921600 reduced_to: 55 - symbol: As # 62 coordinates: [ 0.555555555555555, 0.777777777777779, 0.438206696722869 ] mass: 74.921600 reduced_to: 55 - symbol: As # 63 coordinates: [ 0.888888888888888, 0.777777777777779, 0.438206696722869 ] mass: 74.921600 reduced_to: 55 - symbol: As # 64 coordinates: [ 0.222222222222221, 0.111111111111112, 0.938206696722869 ] mass: 74.921600 reduced_to: 55 - symbol: As # 65 coordinates: [ 0.555555555555555, 0.111111111111112, 0.938206696722869 ] mass: 74.921600 reduced_to: 55 - symbol: As # 66 coordinates: [ 0.888888888888888, 0.111111111111112, 0.938206696722869 ] mass: 74.921600 reduced_to: 55 - symbol: As # 67 coordinates: [ 0.222222222222221, 0.444444444444445, 0.938206696722869 ] mass: 74.921600 reduced_to: 55 - symbol: As # 68 coordinates: [ 0.555555555555555, 0.444444444444445, 0.938206696722869 ] mass: 74.921600 reduced_to: 55 - symbol: As # 69 coordinates: [ 0.888888888888888, 0.444444444444445, 0.938206696722869 ] mass: 74.921600 reduced_to: 55 - symbol: As # 70 coordinates: [ 0.222222222222221, 0.777777777777779, 0.938206696722869 ] mass: 74.921600 reduced_to: 55 - symbol: As # 71 coordinates: [ 0.555555555555555, 0.777777777777779, 0.938206696722869 ] mass: 74.921600 reduced_to: 55 - symbol: As # 72 coordinates: [ 0.888888888888888, 0.777777777777779, 0.938206696722869 ] mass: 74.921600 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 4.054074537129031, 0.000000000000000, 0.000000000000000 ] # a - [ -2.027037268564515, 3.510931537989380, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.672871430581501 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.002029591857158 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.502029591857158 ] mass: 69.723000 - symbol: As # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376413393445738 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876413393445738 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.246665420391646, 0.142412346862889, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.284824693725778, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.149860522625543 ] # c*phonon_supercell: lattice: - [ 20.270372685645160, 0.000000000000000, 0.000000000000000 ] # a - [ -10.135186342822580, 17.554657689946900, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.018614291744502 ] # c points: - symbol: Ga # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 21 coordinates: [ 0.066666666666667, 0.933333333333333, 0.000676530619053 ] mass: 69.723000 reduced_to: 1 - 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symbol: Ga # 31 coordinates: [ 0.066666666666667, 0.333333333333333, 0.334009863952386 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 32 coordinates: [ 0.266666666666667, 0.333333333333333, 0.334009863952386 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 33 coordinates: [ 0.466666666666667, 0.333333333333333, 0.334009863952386 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.334009863952386 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 35 coordinates: [ 0.866666666666667, 0.333333333333333, 0.334009863952386 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 36 coordinates: [ 0.066666666666667, 0.533333333333333, 0.334009863952386 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 37 coordinates: [ 0.266666666666667, 0.533333333333333, 0.334009863952386 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 38 coordinates: [ 0.466666666666667, 0.533333333333333, 0.334009863952386 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.334009863952386 ] mass: 69.723000 reduced_to: 1 - 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# 1 (Ga) - [ 2.090768800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.090768800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.247290000000000 ] - # 2 (Ga) - [ 2.090768800000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.090768800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.247290000000000 ] - # 3 (As) - [ -2.090768800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.090768800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.247290000000000 ] - # 4 (As) - [ -2.090768800000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.090768800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.247290000000000 ] dielectric_constant: - [ 16.355000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 16.355000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 13.115000000000000 ] unit_conversion_factor: 14.400000phonon_displacements:- atom: 1 displacement: [ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 forces: - 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