# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/b7d7876d-1167-41a2-ad36-680319c116d1/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-BeTe](https://mdr.nims.go.jp/datasets/5057f851-b3f8-4bb8-bb4a-d932882311e5) ## 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: - [ 3.954934768010732, 0.000000000000000, 0.000000000000000 ] # a - [ -1.977467384005366, 3.425073979407609, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.526223357699720 ] # c points: - symbol: Be # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002408620229251 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502408620229251 ] mass: 9.012182 - symbol: Te # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376034359770745 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876034359770745 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.252848671004246, 0.145982248268541, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.291964496537081, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.153227976609196 ] # c*unit_cell: lattice: - [ 3.954934768010732, 0.000000000000000, 0.000000000000000 ] # a - [ -1.977467384005366, 3.425073979407609, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.526223357699720 ] # c points: - symbol: Be # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002408620229251 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502408620229251 ] mass: 9.012182 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376034359770745 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876034359770745 ] mass: 127.600000 reduced_to: 4supercell: lattice: - [ 11.864804304032196, 0.000000000000000, 0.000000000000000 ] # a - [ -5.932402152016098, 10.275221938222828, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.052446715399439 ] # c points: - symbol: Be # 1 coordinates: [ 0.111111111111111, 0.222222222222222, 0.001204310114625 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.444444444444444, 0.222222222222222, 0.001204310114625 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.777777777777778, 0.222222222222222, 0.001204310114625 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.111111111111111, 0.555555555555555, 0.001204310114625 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.444444444444444, 0.555555555555555, 0.001204310114625 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 6 coordinates: [ 0.777777777777778, 0.555555555555555, 0.001204310114625 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 7 coordinates: [ 0.111111111111111, 0.888888888888889, 0.001204310114625 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 8 coordinates: [ 0.444444444444444, 0.888888888888889, 0.001204310114625 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 9 coordinates: [ 0.777777777777778, 0.888888888888889, 0.001204310114625 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 10 coordinates: [ 0.111111111111111, 0.222222222222222, 0.501204310114625 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 11 coordinates: [ 0.444444444444444, 0.222222222222222, 0.501204310114625 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 12 coordinates: [ 0.777777777777778, 0.222222222222222, 0.501204310114625 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 13 coordinates: [ 0.111111111111111, 0.555555555555555, 0.501204310114625 ] mass: 9.012182 reduced_to: 1 - 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symbol: Te # 59 coordinates: [ 0.555555555555556, 0.444444444444444, 0.438017179885372 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.888888888888889, 0.444444444444444, 0.438017179885372 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.222222222222222, 0.777777777777778, 0.438017179885372 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 62 coordinates: [ 0.555555555555556, 0.777777777777778, 0.438017179885372 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 63 coordinates: [ 0.888888888888889, 0.777777777777778, 0.438017179885372 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 64 coordinates: [ 0.222222222222222, 0.111111111111111, 0.938017179885372 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 65 coordinates: [ 0.555555555555556, 0.111111111111111, 0.938017179885372 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 66 coordinates: [ 0.888888888888889, 0.111111111111111, 0.938017179885372 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 67 coordinates: [ 0.222222222222222, 0.444444444444444, 0.938017179885372 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 68 coordinates: [ 0.555555555555556, 0.444444444444444, 0.938017179885372 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 69 coordinates: [ 0.888888888888889, 0.444444444444444, 0.938017179885372 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 70 coordinates: [ 0.222222222222222, 0.777777777777778, 0.938017179885372 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 71 coordinates: [ 0.555555555555556, 0.777777777777778, 0.938017179885372 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 72 coordinates: [ 0.888888888888889, 0.777777777777778, 0.938017179885372 ] mass: 127.600000 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 3.954934768010732, 0.000000000000000, 0.000000000000000 ] # a - [ -1.977467384005366, 3.425073979407609, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.526223357699720 ] # c points: - symbol: Be # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002408620229251 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502408620229251 ] mass: 9.012182 - symbol: Te # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376034359770745 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876034359770745 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.252848671004246, 0.145982248268541, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.291964496537081, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.153227976609196 ] # c*phonon_supercell: lattice: - [ 19.774673840053659, 0.000000000000000, 0.000000000000000 ] # a - [ -9.887336920026829, 17.125369897038045, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.578670073099158 ] # c points: - symbol: Be # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000802873409750 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000802873409750 ] mass: 9.012182 reduced_to: 1 - 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