# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/4aacb19e-c809-40b0-8545-6842082de92d/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-MgTe (PBE)](https://mdr.nims.go.jp/datasets/a5fd595a-91e7-4b63-b573-4750fdd89dd7) ## 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: - [ 4.612089909167574, 0.000000000000000, 0.000000000000000 ] # a - [ -2.306044954583787, 3.994187025876983, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.504053267312241 ] # c points: - symbol: Mg # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.000988317514015 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.500988317514015 ] mass: 24.305000 - symbol: Te # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.377454667788882 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.877454667788882 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.216821445308833, 0.125181919815139, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.250363839630277, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.133261314169505 ] # c*unit_cell: lattice: - [ 4.612089909167575, 0.000000000000000, 0.000000000000000 ] # a - [ -2.306044954583788, 3.994187025876983, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.504053267312241 ] # c points: - symbol: Mg # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.000988317514015 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.500988317514015 ] mass: 24.305000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.377454667788882 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.877454667788882 ] mass: 127.600000 reduced_to: 4supercell: lattice: - [ 13.836269727502724, 0.000000000000000, 0.000000000000000 ] # a - [ -6.918134863751362, 11.982561077630951, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.008106534624481 ] # c points: - symbol: Mg # 1 coordinates: [ 0.111111111111112, 0.222222222222221, 0.000494158757007 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.444444444444445, 0.222222222222221, 0.000494158757007 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.777777777777779, 0.222222222222221, 0.000494158757007 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.111111111111112, 0.555555555555555, 0.000494158757007 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.444444444444445, 0.555555555555555, 0.000494158757007 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.777777777777779, 0.555555555555555, 0.000494158757007 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.111111111111112, 0.888888888888888, 0.000494158757007 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.444444444444445, 0.888888888888888, 0.000494158757007 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.777777777777779, 0.888888888888888, 0.000494158757007 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.111111111111112, 0.222222222222221, 0.500494158757007 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.444444444444445, 0.222222222222221, 0.500494158757007 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.777777777777779, 0.222222222222221, 0.500494158757007 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.111111111111112, 0.555555555555555, 0.500494158757007 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.444444444444445, 0.555555555555555, 0.500494158757007 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.777777777777779, 0.555555555555555, 0.500494158757007 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.111111111111112, 0.888888888888888, 0.500494158757007 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.444444444444445, 0.888888888888888, 0.500494158757007 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.777777777777779, 0.888888888888888, 0.500494158757007 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.222222222222221, 0.111111111111112, 0.250494158757007 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.555555555555555, 0.111111111111112, 0.250494158757007 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 21 coordinates: [ 0.888888888888888, 0.111111111111112, 0.250494158757007 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 22 coordinates: [ 0.222222222222221, 0.444444444444445, 0.250494158757007 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 23 coordinates: [ 0.555555555555555, 0.444444444444445, 0.250494158757007 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 24 coordinates: [ 0.888888888888888, 0.444444444444445, 0.250494158757007 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 25 coordinates: [ 0.222222222222221, 0.777777777777779, 0.250494158757007 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 26 coordinates: [ 0.555555555555555, 0.777777777777779, 0.250494158757007 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 27 coordinates: [ 0.888888888888888, 0.777777777777779, 0.250494158757007 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 28 coordinates: [ 0.222222222222221, 0.111111111111112, 0.750494158757007 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 29 coordinates: [ 0.555555555555555, 0.111111111111112, 0.750494158757007 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 30 coordinates: [ 0.888888888888888, 0.111111111111112, 0.750494158757007 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 31 coordinates: [ 0.222222222222221, 0.444444444444445, 0.750494158757007 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 32 coordinates: [ 0.555555555555555, 0.444444444444445, 0.750494158757007 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 33 coordinates: [ 0.888888888888888, 0.444444444444445, 0.750494158757007 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 34 coordinates: [ 0.222222222222221, 0.777777777777779, 0.750494158757007 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 35 coordinates: [ 0.555555555555555, 0.777777777777779, 0.750494158757007 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 36 coordinates: [ 0.888888888888888, 0.777777777777779, 0.750494158757007 ] mass: 24.305000 reduced_to: 19 - symbol: Te # 37 coordinates: [ 0.111111111111112, 0.222222222222221, 0.188727333894441 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.444444444444445, 0.222222222222221, 0.188727333894441 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.777777777777779, 0.222222222222221, 0.188727333894441 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.111111111111112, 0.555555555555555, 0.188727333894441 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.444444444444445, 0.555555555555555, 0.188727333894441 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.777777777777779, 0.555555555555555, 0.188727333894441 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.111111111111112, 0.888888888888888, 0.188727333894441 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 44 coordinates: [ 0.444444444444445, 0.888888888888888, 0.188727333894441 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 45 coordinates: [ 0.777777777777779, 0.888888888888888, 0.188727333894441 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 46 coordinates: [ 0.111111111111112, 0.222222222222221, 0.688727333894441 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 47 coordinates: [ 0.444444444444445, 0.222222222222221, 0.688727333894441 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 48 coordinates: [ 0.777777777777779, 0.222222222222221, 0.688727333894441 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 49 coordinates: [ 0.111111111111112, 0.555555555555555, 0.688727333894441 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 50 coordinates: [ 0.444444444444445, 0.555555555555555, 0.688727333894441 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 51 coordinates: [ 0.777777777777779, 0.555555555555555, 0.688727333894441 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 52 coordinates: [ 0.111111111111112, 0.888888888888888, 0.688727333894441 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 53 coordinates: [ 0.444444444444445, 0.888888888888888, 0.688727333894441 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 54 coordinates: [ 0.777777777777779, 0.888888888888888, 0.688727333894441 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 55 coordinates: [ 0.222222222222221, 0.111111111111112, 0.438727333894441 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.555555555555555, 0.111111111111112, 0.438727333894441 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.888888888888888, 0.111111111111112, 0.438727333894441 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.222222222222221, 0.444444444444445, 0.438727333894441 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 59 coordinates: [ 0.555555555555555, 0.444444444444445, 0.438727333894441 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.888888888888888, 0.444444444444445, 0.438727333894441 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.222222222222221, 0.777777777777779, 0.438727333894441 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 62 coordinates: [ 0.555555555555555, 0.777777777777779, 0.438727333894441 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 63 coordinates: [ 0.888888888888888, 0.777777777777779, 0.438727333894441 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 64 coordinates: [ 0.222222222222221, 0.111111111111112, 0.938727333894441 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 65 coordinates: [ 0.555555555555555, 0.111111111111112, 0.938727333894441 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 66 coordinates: [ 0.888888888888888, 0.111111111111112, 0.938727333894441 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 67 coordinates: [ 0.222222222222221, 0.444444444444445, 0.938727333894441 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 68 coordinates: [ 0.555555555555555, 0.444444444444445, 0.938727333894441 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 69 coordinates: [ 0.888888888888888, 0.444444444444445, 0.938727333894441 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 70 coordinates: [ 0.222222222222221, 0.777777777777779, 0.938727333894441 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 71 coordinates: [ 0.555555555555555, 0.777777777777779, 0.938727333894441 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 72 coordinates: [ 0.888888888888888, 0.777777777777779, 0.938727333894441 ] mass: 127.600000 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 4.612089909167574, 0.000000000000000, 0.000000000000000 ] # a - [ -2.306044954583787, 3.994187025876983, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.504053267312241 ] # c points: - symbol: Mg # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.000988317514015 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.500988317514015 ] mass: 24.305000 - symbol: Te # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.377454667788882 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.877454667788882 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.216821445308833, 0.125181919815139, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.250363839630277, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.133261314169505 ] # c*phonon_supercell: lattice: - [ 23.060449545837876, 0.000000000000000, 0.000000000000000 ] # a - [ -11.530224772918938, 19.970935129384916, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.512159801936722 ] # c points: - symbol: Mg # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 21 coordinates: [ 0.066666666666667, 0.933333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 22 coordinates: [ 0.266666666666667, 0.933333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 23 coordinates: [ 0.466666666666667, 0.933333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 24 coordinates: [ 0.666666666666667, 0.933333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 25 coordinates: [ 0.866666666666667, 0.933333333333333, 0.000329439171338 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 26 coordinates: [ 0.066666666666667, 0.133333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 27 coordinates: [ 0.266666666666667, 0.133333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 28 coordinates: [ 0.466666666666667, 0.133333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 29 coordinates: [ 0.666666666666667, 0.133333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 30 coordinates: [ 0.866666666666667, 0.133333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 31 coordinates: [ 0.066666666666667, 0.333333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 32 coordinates: [ 0.266666666666667, 0.333333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 33 coordinates: [ 0.466666666666667, 0.333333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 35 coordinates: [ 0.866666666666667, 0.333333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 36 coordinates: [ 0.066666666666667, 0.533333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 37 coordinates: [ 0.266666666666667, 0.533333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 38 coordinates: [ 0.466666666666667, 0.533333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 40 coordinates: [ 0.866666666666667, 0.533333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 41 coordinates: [ 0.066666666666667, 0.733333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 42 coordinates: [ 0.266666666666667, 0.733333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 43 coordinates: [ 0.466666666666667, 0.733333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 44 coordinates: [ 0.666666666666667, 0.733333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 45 coordinates: [ 0.866666666666667, 0.733333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 46 coordinates: [ 0.066666666666667, 0.933333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 47 coordinates: [ 0.266666666666667, 0.933333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 48 coordinates: [ 0.466666666666667, 0.933333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 49 coordinates: [ 0.666666666666667, 0.933333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 50 coordinates: [ 0.866666666666667, 0.933333333333333, 0.333662772504672 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 51 coordinates: [ 0.066666666666667, 0.133333333333333, 0.666996105838005 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 52 coordinates: [ 0.266666666666667, 0.133333333333333, 0.666996105838005 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 53 coordinates: [ 0.466666666666667, 0.133333333333333, 0.666996105838005 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 54 coordinates: [ 0.666666666666667, 0.133333333333333, 0.666996105838005 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 55 coordinates: [ 0.866666666666667, 0.133333333333333, 0.666996105838005 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 56 coordinates: [ 0.066666666666667, 0.333333333333333, 0.666996105838005 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 57 coordinates: [ 0.266666666666667, 0.333333333333333, 0.666996105838005 ] mass: 24.305000 reduced_to: 1 - 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