# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/16a0cf66-0b13-4fc3-9f26-19e74ec64afd/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-BeTe (PBE)](https://mdr.nims.go.jp/datasets/8916d96c-8813-45ac-a99e-29a94db01e89) ## 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: - [ 3.995191241416954, 0.000000000000000, 0.000000000000000 ] # a - [ -1.997595620708477, 3.459937108044170, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.589653709217155 ] # c points: - symbol: Be # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.002325732681841 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.502325732681841 ] mass: 9.012182 - symbol: Te # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376117252621056 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876117252621056 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.250300909161318, 0.144511297282695, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.289022594565391, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.151753042591793 ] # c*unit_cell: lattice: - [ 3.995191241416954, 0.000000000000000, 0.000000000000000 ] # a - [ -1.997595620708477, 3.459937108044170, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.589653709217155 ] # c points: - symbol: Be # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.002325732681841 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.502325732681841 ] mass: 9.012182 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376117252621056 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876117252621056 ] mass: 127.600000 reduced_to: 4supercell: lattice: - [ 11.985573724250862, 0.000000000000000, 0.000000000000000 ] # a - [ -5.992786862125431, 10.379811324132511, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.179307418434311 ] # c points: - symbol: Be # 1 coordinates: [ 0.111111111111112, 0.222222222222221, 0.001162866340920 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.444444444444445, 0.222222222222221, 0.001162866340920 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.777777777777779, 0.222222222222221, 0.001162866340920 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.111111111111112, 0.555555555555555, 0.001162866340920 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.444444444444445, 0.555555555555555, 0.001162866340920 ] mass: 9.012182 reduced_to: 1 - 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symbol: Be # 24 coordinates: [ 0.888888888888888, 0.444444444444445, 0.251162866340920 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 25 coordinates: [ 0.222222222222221, 0.777777777777779, 0.251162866340920 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 26 coordinates: [ 0.555555555555555, 0.777777777777779, 0.251162866340920 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 27 coordinates: [ 0.888888888888888, 0.777777777777779, 0.251162866340920 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 28 coordinates: [ 0.222222222222221, 0.111111111111112, 0.751162866340920 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 29 coordinates: [ 0.555555555555555, 0.111111111111112, 0.751162866340920 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 30 coordinates: [ 0.888888888888888, 0.111111111111112, 0.751162866340920 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 31 coordinates: [ 0.222222222222221, 0.444444444444445, 0.751162866340920 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 32 coordinates: [ 0.555555555555555, 0.444444444444445, 0.751162866340920 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 33 coordinates: [ 0.888888888888888, 0.444444444444445, 0.751162866340920 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 34 coordinates: [ 0.222222222222221, 0.777777777777779, 0.751162866340920 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 35 coordinates: [ 0.555555555555555, 0.777777777777779, 0.751162866340920 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 36 coordinates: [ 0.888888888888888, 0.777777777777779, 0.751162866340920 ] mass: 9.012182 reduced_to: 19 - symbol: Te # 37 coordinates: [ 0.111111111111112, 0.222222222222221, 0.188058626310528 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.444444444444445, 0.222222222222221, 0.188058626310528 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.777777777777779, 0.222222222222221, 0.188058626310528 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.111111111111112, 0.555555555555555, 0.188058626310528 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.444444444444445, 0.555555555555555, 0.188058626310528 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.777777777777779, 0.555555555555555, 0.188058626310528 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.111111111111112, 0.888888888888888, 0.188058626310528 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 44 coordinates: [ 0.444444444444445, 0.888888888888888, 0.188058626310528 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 45 coordinates: [ 0.777777777777779, 0.888888888888888, 0.188058626310528 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 46 coordinates: [ 0.111111111111112, 0.222222222222221, 0.688058626310528 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 47 coordinates: [ 0.444444444444445, 0.222222222222221, 0.688058626310528 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 48 coordinates: [ 0.777777777777779, 0.222222222222221, 0.688058626310528 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 49 coordinates: [ 0.111111111111112, 0.555555555555555, 0.688058626310528 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 50 coordinates: [ 0.444444444444445, 0.555555555555555, 0.688058626310528 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 51 coordinates: [ 0.777777777777779, 0.555555555555555, 0.688058626310528 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 52 coordinates: [ 0.111111111111112, 0.888888888888888, 0.688058626310528 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 53 coordinates: [ 0.444444444444445, 0.888888888888888, 0.688058626310528 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 54 coordinates: [ 0.777777777777779, 0.888888888888888, 0.688058626310528 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 55 coordinates: [ 0.222222222222221, 0.111111111111112, 0.438058626310528 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.555555555555555, 0.111111111111112, 0.438058626310528 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.888888888888888, 0.111111111111112, 0.438058626310528 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.222222222222221, 0.444444444444445, 0.438058626310528 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 59 coordinates: [ 0.555555555555555, 0.444444444444445, 0.438058626310528 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.888888888888888, 0.444444444444445, 0.438058626310528 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.222222222222221, 0.777777777777779, 0.438058626310528 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 62 coordinates: [ 0.555555555555555, 0.777777777777779, 0.438058626310528 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 63 coordinates: [ 0.888888888888888, 0.777777777777779, 0.438058626310528 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 64 coordinates: [ 0.222222222222221, 0.111111111111112, 0.938058626310528 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 65 coordinates: [ 0.555555555555555, 0.111111111111112, 0.938058626310528 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 66 coordinates: [ 0.888888888888888, 0.111111111111112, 0.938058626310528 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 67 coordinates: [ 0.222222222222221, 0.444444444444445, 0.938058626310528 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 68 coordinates: [ 0.555555555555555, 0.444444444444445, 0.938058626310528 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 69 coordinates: [ 0.888888888888888, 0.444444444444445, 0.938058626310528 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 70 coordinates: [ 0.222222222222221, 0.777777777777779, 0.938058626310528 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 71 coordinates: [ 0.555555555555555, 0.777777777777779, 0.938058626310528 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 72 coordinates: [ 0.888888888888888, 0.777777777777779, 0.938058626310528 ] mass: 127.600000 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 3.995191241416954, 0.000000000000000, 0.000000000000000 ] # a - [ -1.997595620708477, 3.459937108044170, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.589653709217155 ] # c points: - symbol: Be # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.002325732681841 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.502325732681841 ] mass: 9.012182 - symbol: Te # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376117252621056 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876117252621056 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.250300909161318, 0.144511297282695, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.289022594565391, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.151753042591793 ] # c*phonon_supercell: lattice: - [ 19.975956207084771, 0.000000000000000, 0.000000000000000 ] # a - [ -9.987978103542385, 17.299685540220850, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.768961127651465 ] # c points: - symbol: Be # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000775244227280 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000775244227280 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000775244227280 ] mass: 9.012182 reduced_to: 1 - 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