# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/221528cd-0027-4013-aeb4-9f3d1b4e5412/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-GaSb (PBE)](https://mdr.nims.go.jp/datasets/e34d12bf-3732-4a93-8ac1-463f64487ab0) ## 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: - [ 4.384657880836167, 0.000000000000000, 0.000000000000000 ] # a - [ -2.192328940418084, 3.797225111707762, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.213847707923026 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.001958764964029 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.501958764964029 ] mass: 69.723000 - symbol: Sb # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376484220338868 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876484220338868 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.228067964976391, 0.131675100972650, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.263350201945299, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.138622277664899 ] # c*unit_cell: lattice: - [ 4.384657880836167, 0.000000000000000, 0.000000000000000 ] # a - [ -2.192328940418084, 3.797225111707762, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.213847707923026 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.001958764964029 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.501958764964029 ] mass: 69.723000 reduced_to: 2 - symbol: Sb # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376484220338868 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876484220338868 ] mass: 121.760000 reduced_to: 4supercell: lattice: - [ 13.153973642508502, 0.000000000000000, 0.000000000000000 ] # a - [ -6.576986821254251, 11.391675335123287, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.427695415846053 ] # c points: - symbol: Ga # 1 coordinates: [ 0.111111111111112, 0.222222222222221, 0.000979382482014 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.444444444444445, 0.222222222222221, 0.000979382482014 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.777777777777779, 0.222222222222221, 0.000979382482014 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.111111111111112, 0.555555555555555, 0.000979382482014 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.444444444444445, 0.555555555555555, 0.000979382482014 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.777777777777779, 0.555555555555555, 0.000979382482014 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 7 coordinates: [ 0.111111111111112, 0.888888888888888, 0.000979382482014 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 8 coordinates: [ 0.444444444444445, 0.888888888888888, 0.000979382482014 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 9 coordinates: [ 0.777777777777779, 0.888888888888888, 0.000979382482014 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 10 coordinates: [ 0.111111111111112, 0.222222222222221, 0.500979382482014 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 11 coordinates: [ 0.444444444444445, 0.222222222222221, 0.500979382482014 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 12 coordinates: [ 0.777777777777779, 0.222222222222221, 0.500979382482014 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 13 coordinates: [ 0.111111111111112, 0.555555555555555, 0.500979382482014 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 14 coordinates: [ 0.444444444444445, 0.555555555555555, 0.500979382482014 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 15 coordinates: [ 0.777777777777779, 0.555555555555555, 0.500979382482014 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 16 coordinates: [ 0.111111111111112, 0.888888888888888, 0.500979382482014 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 17 coordinates: [ 0.444444444444445, 0.888888888888888, 0.500979382482014 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 18 coordinates: [ 0.777777777777779, 0.888888888888888, 0.500979382482014 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 19 coordinates: [ 0.222222222222221, 0.111111111111112, 0.250979382482014 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.555555555555555, 0.111111111111112, 0.250979382482014 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 21 coordinates: [ 0.888888888888888, 0.111111111111112, 0.250979382482014 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 22 coordinates: [ 0.222222222222221, 0.444444444444445, 0.250979382482014 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 23 coordinates: [ 0.555555555555555, 0.444444444444445, 0.250979382482014 ] mass: 69.723000 reduced_to: 19 - 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symbol: Sb # 60 coordinates: [ 0.888888888888888, 0.444444444444445, 0.438242110169434 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 61 coordinates: [ 0.222222222222221, 0.777777777777779, 0.438242110169434 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 62 coordinates: [ 0.555555555555555, 0.777777777777779, 0.438242110169434 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 63 coordinates: [ 0.888888888888888, 0.777777777777779, 0.438242110169434 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 64 coordinates: [ 0.222222222222221, 0.111111111111112, 0.938242110169434 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 65 coordinates: [ 0.555555555555555, 0.111111111111112, 0.938242110169434 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 66 coordinates: [ 0.888888888888888, 0.111111111111112, 0.938242110169434 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 67 coordinates: [ 0.222222222222221, 0.444444444444445, 0.938242110169434 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 68 coordinates: [ 0.555555555555555, 0.444444444444445, 0.938242110169434 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 69 coordinates: [ 0.888888888888888, 0.444444444444445, 0.938242110169434 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 70 coordinates: [ 0.222222222222221, 0.777777777777779, 0.938242110169434 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 71 coordinates: [ 0.555555555555555, 0.777777777777779, 0.938242110169434 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 72 coordinates: [ 0.888888888888888, 0.777777777777779, 0.938242110169434 ] mass: 121.760000 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 4.384657880836167, 0.000000000000000, 0.000000000000000 ] # a - [ -2.192328940418084, 3.797225111707762, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.213847707923026 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.001958764964029 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.501958764964029 ] mass: 69.723000 - symbol: Sb # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376484220338868 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876484220338868 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.228067964976391, 0.131675100972650, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.263350201945299, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.138622277664899 ] # c*phonon_supercell: lattice: - [ 21.923289404180835, 0.000000000000000, 0.000000000000000 ] # a - [ -10.961644702090418, 18.986125558538809, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.641543123769079 ] # c points: - symbol: Ga # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000652921654676 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000652921654676 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000652921654676 ] mass: 69.723000 reduced_to: 1 - 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symbol: Sb # 277 coordinates: [ 0.333333333333333, 0.066666666666667, 0.958828073446289 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 278 coordinates: [ 0.533333333333333, 0.066666666666667, 0.958828073446289 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 279 coordinates: [ 0.733333333333333, 0.066666666666667, 0.958828073446289 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 280 coordinates: [ 0.933333333333333, 0.066666666666667, 0.958828073446289 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 281 coordinates: [ 0.133333333333333, 0.266666666666667, 0.958828073446289 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 282 coordinates: [ 0.333333333333333, 0.266666666666667, 0.958828073446289 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 283 coordinates: [ 0.533333333333333, 0.266666666666667, 0.958828073446289 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 284 coordinates: [ 0.733333333333333, 0.266666666666667, 0.958828073446289 ] mass: 121.760000 reduced_to: 226 - 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symbol: Sb # 293 coordinates: [ 0.533333333333333, 0.666666666666667, 0.958828073446289 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 294 coordinates: [ 0.733333333333333, 0.666666666666667, 0.958828073446289 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 295 coordinates: [ 0.933333333333333, 0.666666666666667, 0.958828073446289 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 296 coordinates: [ 0.133333333333333, 0.866666666666667, 0.958828073446289 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 297 coordinates: [ 0.333333333333333, 0.866666666666667, 0.958828073446289 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 298 coordinates: [ 0.533333333333333, 0.866666666666667, 0.958828073446289 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 299 coordinates: [ 0.733333333333333, 0.866666666666667, 0.958828073446289 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 300 coordinates: [ 0.933333333333333, 0.866666666666667, 0.958828073446289 ] mass: 121.760000 reduced_to: 226nac: born_effective_charge: - # 1 (Ga) - [ 1.840136700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.840136700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.840136700000000 ] - # 2 (Ga) - [ 1.840136700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.840136700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.840136700000000 ] - # 3 (Sb) - [ -1.840136700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.840136700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.840136700000000 ] - # 4 (Sb) - [ -1.840136700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.840136700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.840136700000000 ] dielectric_constant: - [ 22.056999999999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 22.056999999999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 22.056999999999999 ] unit_conversion_factor: 14.400000phonon_displacements:- atom: 1 displacement: [ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 forces: - 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