# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/e1a3ccd1-e44f-41ff-a815-84912dc38a95/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-AlSb (PBE)](https://mdr.nims.go.jp/datasets/064b8bb9-23c1-4579-8d91-628896026f4c) ## 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: - [ 4.396342814951444, 0.000000000000000, 0.000000000000000 ] # a - [ -2.198171407475722, 3.807344561493140, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.231535459477172 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.002082048126292 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.502082048126292 ] mass: 26.981539 - symbol: Sb # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376360937176605 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876360937176605 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.227461788602817, 0.131325124880190, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.262650249760381, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.138283218771951 ] # c*unit_cell: lattice: - [ 4.396342814951445, 0.000000000000000, 0.000000000000000 ] # a - [ -2.198171407475722, 3.807344561493140, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.231535459477172 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.002082048126292 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.502082048126292 ] mass: 26.981539 reduced_to: 2 - symbol: Sb # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376360937176605 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876360937176605 ] mass: 121.760000 reduced_to: 4supercell: lattice: - [ 13.189028444854333, 0.000000000000000, 0.000000000000000 ] # a - [ -6.594514222427167, 11.422033684479421, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.463070918954344 ] # c points: - symbol: Al # 1 coordinates: [ 0.111111111111112, 0.222222222222221, 0.001041024063146 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.444444444444445, 0.222222222222221, 0.001041024063146 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.777777777777779, 0.222222222222221, 0.001041024063146 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.111111111111112, 0.555555555555555, 0.001041024063146 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.444444444444445, 0.555555555555555, 0.001041024063146 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.777777777777779, 0.555555555555555, 0.001041024063146 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.111111111111112, 0.888888888888888, 0.001041024063146 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.444444444444445, 0.888888888888888, 0.001041024063146 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.777777777777779, 0.888888888888888, 0.001041024063146 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.111111111111112, 0.222222222222221, 0.501041024063146 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.444444444444445, 0.222222222222221, 0.501041024063146 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.777777777777779, 0.222222222222221, 0.501041024063146 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.111111111111112, 0.555555555555555, 0.501041024063146 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.444444444444445, 0.555555555555555, 0.501041024063146 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 15 coordinates: [ 0.777777777777779, 0.555555555555555, 0.501041024063146 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 16 coordinates: [ 0.111111111111112, 0.888888888888888, 0.501041024063146 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.444444444444445, 0.888888888888888, 0.501041024063146 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.777777777777779, 0.888888888888888, 0.501041024063146 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.222222222222221, 0.111111111111112, 0.251041024063146 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.555555555555555, 0.111111111111112, 0.251041024063146 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 21 coordinates: [ 0.888888888888888, 0.111111111111112, 0.251041024063146 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 22 coordinates: [ 0.222222222222221, 0.444444444444445, 0.251041024063146 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 23 coordinates: [ 0.555555555555555, 0.444444444444445, 0.251041024063146 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 24 coordinates: [ 0.888888888888888, 0.444444444444445, 0.251041024063146 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 25 coordinates: [ 0.222222222222221, 0.777777777777779, 0.251041024063146 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 26 coordinates: [ 0.555555555555555, 0.777777777777779, 0.251041024063146 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 27 coordinates: [ 0.888888888888888, 0.777777777777779, 0.251041024063146 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 28 coordinates: [ 0.222222222222221, 0.111111111111112, 0.751041024063146 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 29 coordinates: [ 0.555555555555555, 0.111111111111112, 0.751041024063146 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 30 coordinates: [ 0.888888888888888, 0.111111111111112, 0.751041024063146 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 31 coordinates: [ 0.222222222222221, 0.444444444444445, 0.751041024063146 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 32 coordinates: [ 0.555555555555555, 0.444444444444445, 0.751041024063146 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 33 coordinates: [ 0.888888888888888, 0.444444444444445, 0.751041024063146 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 34 coordinates: [ 0.222222222222221, 0.777777777777779, 0.751041024063146 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 35 coordinates: [ 0.555555555555555, 0.777777777777779, 0.751041024063146 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 36 coordinates: [ 0.888888888888888, 0.777777777777779, 0.751041024063146 ] mass: 26.981539 reduced_to: 19 - symbol: Sb # 37 coordinates: [ 0.111111111111112, 0.222222222222221, 0.188180468588303 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.444444444444445, 0.222222222222221, 0.188180468588303 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 39 coordinates: [ 0.777777777777779, 0.222222222222221, 0.188180468588303 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 40 coordinates: [ 0.111111111111112, 0.555555555555555, 0.188180468588303 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 41 coordinates: [ 0.444444444444445, 0.555555555555555, 0.188180468588303 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 42 coordinates: [ 0.777777777777779, 0.555555555555555, 0.188180468588303 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 43 coordinates: [ 0.111111111111112, 0.888888888888888, 0.188180468588303 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 44 coordinates: [ 0.444444444444445, 0.888888888888888, 0.188180468588303 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 45 coordinates: [ 0.777777777777779, 0.888888888888888, 0.188180468588303 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 46 coordinates: [ 0.111111111111112, 0.222222222222221, 0.688180468588303 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 47 coordinates: [ 0.444444444444445, 0.222222222222221, 0.688180468588303 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 48 coordinates: [ 0.777777777777779, 0.222222222222221, 0.688180468588303 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 49 coordinates: [ 0.111111111111112, 0.555555555555555, 0.688180468588303 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 50 coordinates: [ 0.444444444444445, 0.555555555555555, 0.688180468588303 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 51 coordinates: [ 0.777777777777779, 0.555555555555555, 0.688180468588303 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 52 coordinates: [ 0.111111111111112, 0.888888888888888, 0.688180468588303 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 53 coordinates: [ 0.444444444444445, 0.888888888888888, 0.688180468588303 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 54 coordinates: [ 0.777777777777779, 0.888888888888888, 0.688180468588303 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 55 coordinates: [ 0.222222222222221, 0.111111111111112, 0.438180468588302 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 56 coordinates: [ 0.555555555555555, 0.111111111111112, 0.438180468588302 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 57 coordinates: [ 0.888888888888888, 0.111111111111112, 0.438180468588302 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 58 coordinates: [ 0.222222222222221, 0.444444444444445, 0.438180468588302 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 59 coordinates: [ 0.555555555555555, 0.444444444444445, 0.438180468588302 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 60 coordinates: [ 0.888888888888888, 0.444444444444445, 0.438180468588302 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 61 coordinates: [ 0.222222222222221, 0.777777777777779, 0.438180468588302 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 62 coordinates: [ 0.555555555555555, 0.777777777777779, 0.438180468588302 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 63 coordinates: [ 0.888888888888888, 0.777777777777779, 0.438180468588302 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 64 coordinates: [ 0.222222222222221, 0.111111111111112, 0.938180468588302 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 65 coordinates: [ 0.555555555555555, 0.111111111111112, 0.938180468588302 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 66 coordinates: [ 0.888888888888888, 0.111111111111112, 0.938180468588302 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 67 coordinates: [ 0.222222222222221, 0.444444444444445, 0.938180468588302 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 68 coordinates: [ 0.555555555555555, 0.444444444444445, 0.938180468588302 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 69 coordinates: [ 0.888888888888888, 0.444444444444445, 0.938180468588302 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 70 coordinates: [ 0.222222222222221, 0.777777777777779, 0.938180468588302 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 71 coordinates: [ 0.555555555555555, 0.777777777777779, 0.938180468588302 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 72 coordinates: [ 0.888888888888888, 0.777777777777779, 0.938180468588302 ] mass: 121.760000 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 4.396342814951444, 0.000000000000000, 0.000000000000000 ] # a - [ -2.198171407475722, 3.807344561493140, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.231535459477172 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.002082048126292 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.502082048126292 ] mass: 26.981539 - symbol: Sb # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376360937176605 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876360937176605 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.227461788602817, 0.131325124880190, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.262650249760381, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.138283218771951 ] # c*phonon_supercell: lattice: - [ 21.981714074757225, 0.000000000000000, 0.000000000000000 ] # a - [ -10.990857037378612, 19.036722807465701, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.694606378431516 ] # c points: - symbol: Al # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.066666666666667, 0.933333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.266666666666667, 0.933333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.466666666666667, 0.933333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.666666666666667, 0.933333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.866666666666667, 0.933333333333333, 0.000694016042097 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 26 coordinates: [ 0.066666666666667, 0.133333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 27 coordinates: [ 0.266666666666667, 0.133333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 28 coordinates: [ 0.466666666666667, 0.133333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 29 coordinates: [ 0.666666666666667, 0.133333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 30 coordinates: [ 0.866666666666667, 0.133333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 31 coordinates: [ 0.066666666666667, 0.333333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 32 coordinates: [ 0.266666666666667, 0.333333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 33 coordinates: [ 0.466666666666667, 0.333333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 35 coordinates: [ 0.866666666666667, 0.333333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 36 coordinates: [ 0.066666666666667, 0.533333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 37 coordinates: [ 0.266666666666667, 0.533333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 38 coordinates: [ 0.466666666666667, 0.533333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 40 coordinates: [ 0.866666666666667, 0.533333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 41 coordinates: [ 0.066666666666667, 0.733333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 42 coordinates: [ 0.266666666666667, 0.733333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 43 coordinates: [ 0.466666666666667, 0.733333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 44 coordinates: [ 0.666666666666667, 0.733333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 45 coordinates: [ 0.866666666666667, 0.733333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 46 coordinates: [ 0.066666666666667, 0.933333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 47 coordinates: [ 0.266666666666667, 0.933333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 48 coordinates: [ 0.466666666666667, 0.933333333333333, 0.334027349375431 ] mass: 26.981539 reduced_to: 1 - 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symbol: Sb # 293 coordinates: [ 0.533333333333333, 0.666666666666667, 0.958786979058868 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 294 coordinates: [ 0.733333333333333, 0.666666666666667, 0.958786979058868 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 295 coordinates: [ 0.933333333333333, 0.666666666666667, 0.958786979058868 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 296 coordinates: [ 0.133333333333333, 0.866666666666667, 0.958786979058868 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 297 coordinates: [ 0.333333333333333, 0.866666666666667, 0.958786979058868 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 298 coordinates: [ 0.533333333333333, 0.866666666666667, 0.958786979058868 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 299 coordinates: [ 0.733333333333333, 0.866666666666667, 0.958786979058868 ] mass: 121.760000 reduced_to: 226 - symbol: Sb # 300 coordinates: [ 0.933333333333333, 0.866666666666667, 0.958786979058868 ] mass: 121.760000 reduced_to: 226nac: born_effective_charge: - # 1 (Al) - [ 1.768871300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.768871200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.904535000000000 ] - # 2 (Al) - [ 1.768871225000000, -0.000000043301270, 0.000000000000000 ] - [ -0.000000043301270, 1.768871275000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.904535000000000 ] - # 3 (Sb) - [ -1.768871300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.768871200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.904535000000000 ] - # 4 (Sb) - [ -1.768871225000000, 0.000000043301270, 0.000000000000000 ] - [ 0.000000043301270, -1.768871275000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.904535000000000 ] dielectric_constant: - [ 11.650000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 11.650000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.975000000000000 ] unit_conversion_factor: 14.400000phonon_displacements:- atom: 1 displacement: [ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 forces: - 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