# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/0dcdd0c0-43d2-40c8-bd0b-5c166a084b53/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-ZnTe](https://mdr.nims.go.jp/datasets/8c6016fc-5709-406d-9af0-0635538e86d4) ## 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: - [ 4.284284486863610, 0.000000000000000, 0.000000000000000 ] # a - [ -2.142142243431805, 3.710299202663464, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.047557789602158 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002383447578131 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502383447578131 ] mass: 65.380000 - symbol: Te # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376059542421865 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876059542421865 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.233411203916589, 0.134760021413117, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.269520042826234, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.141893125229194 ] # c*unit_cell: lattice: - [ 4.284284486863610, 0.000000000000000, 0.000000000000000 ] # a - [ -2.142142243431805, 3.710299202663464, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.047557789602158 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002383447578131 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502383447578131 ] mass: 65.380000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376059542421865 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876059542421865 ] mass: 127.600000 reduced_to: 4supercell: lattice: - [ 12.852853460590831, 0.000000000000000, 0.000000000000000 ] # a - [ -6.426426730295415, 11.130897607990393, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.095115579204316 ] # c points: - symbol: Zn # 1 coordinates: [ 0.111111111111111, 0.222222222222222, 0.001191723789066 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.444444444444444, 0.222222222222222, 0.001191723789066 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.777777777777778, 0.222222222222222, 0.001191723789066 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.111111111111111, 0.555555555555555, 0.001191723789066 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.444444444444444, 0.555555555555555, 0.001191723789066 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.777777777777778, 0.555555555555555, 0.001191723789066 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.111111111111111, 0.888888888888889, 0.001191723789066 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.444444444444444, 0.888888888888889, 0.001191723789066 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.777777777777778, 0.888888888888889, 0.001191723789066 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.111111111111111, 0.222222222222222, 0.501191723789066 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.444444444444444, 0.222222222222222, 0.501191723789066 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.777777777777778, 0.222222222222222, 0.501191723789066 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.111111111111111, 0.555555555555555, 0.501191723789066 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.444444444444444, 0.555555555555555, 0.501191723789066 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.777777777777778, 0.555555555555555, 0.501191723789066 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.111111111111111, 0.888888888888889, 0.501191723789066 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.444444444444444, 0.888888888888889, 0.501191723789066 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.777777777777778, 0.888888888888889, 0.501191723789066 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.222222222222222, 0.111111111111111, 0.251191723789066 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.555555555555556, 0.111111111111111, 0.251191723789066 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 21 coordinates: [ 0.888888888888889, 0.111111111111111, 0.251191723789066 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 22 coordinates: [ 0.222222222222222, 0.444444444444444, 0.251191723789066 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 23 coordinates: [ 0.555555555555556, 0.444444444444444, 0.251191723789066 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 24 coordinates: [ 0.888888888888889, 0.444444444444444, 0.251191723789066 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 25 coordinates: [ 0.222222222222222, 0.777777777777778, 0.251191723789066 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 26 coordinates: [ 0.555555555555556, 0.777777777777778, 0.251191723789066 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 27 coordinates: [ 0.888888888888889, 0.777777777777778, 0.251191723789066 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 28 coordinates: [ 0.222222222222222, 0.111111111111111, 0.751191723789066 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 29 coordinates: [ 0.555555555555556, 0.111111111111111, 0.751191723789066 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 30 coordinates: [ 0.888888888888889, 0.111111111111111, 0.751191723789066 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 31 coordinates: [ 0.222222222222222, 0.444444444444444, 0.751191723789066 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 32 coordinates: [ 0.555555555555556, 0.444444444444444, 0.751191723789066 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 33 coordinates: [ 0.888888888888889, 0.444444444444444, 0.751191723789066 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 34 coordinates: [ 0.222222222222222, 0.777777777777778, 0.751191723789066 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 35 coordinates: [ 0.555555555555556, 0.777777777777778, 0.751191723789066 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 36 coordinates: [ 0.888888888888889, 0.777777777777778, 0.751191723789066 ] mass: 65.380000 reduced_to: 19 - symbol: Te # 37 coordinates: [ 0.111111111111111, 0.222222222222222, 0.188029771210933 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.444444444444444, 0.222222222222222, 0.188029771210933 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.777777777777778, 0.222222222222222, 0.188029771210933 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.111111111111111, 0.555555555555555, 0.188029771210933 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.444444444444444, 0.555555555555555, 0.188029771210933 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.777777777777778, 0.555555555555555, 0.188029771210933 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.111111111111111, 0.888888888888889, 0.188029771210933 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 44 coordinates: [ 0.444444444444444, 0.888888888888889, 0.188029771210933 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 45 coordinates: [ 0.777777777777778, 0.888888888888889, 0.188029771210933 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 46 coordinates: [ 0.111111111111111, 0.222222222222222, 0.688029771210933 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 47 coordinates: [ 0.444444444444444, 0.222222222222222, 0.688029771210933 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 48 coordinates: [ 0.777777777777778, 0.222222222222222, 0.688029771210933 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 49 coordinates: [ 0.111111111111111, 0.555555555555555, 0.688029771210933 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 50 coordinates: [ 0.444444444444444, 0.555555555555555, 0.688029771210933 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 51 coordinates: [ 0.777777777777778, 0.555555555555555, 0.688029771210933 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 52 coordinates: [ 0.111111111111111, 0.888888888888889, 0.688029771210933 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 53 coordinates: [ 0.444444444444444, 0.888888888888889, 0.688029771210933 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 54 coordinates: [ 0.777777777777778, 0.888888888888889, 0.688029771210933 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 55 coordinates: [ 0.222222222222222, 0.111111111111111, 0.438029771210933 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.555555555555556, 0.111111111111111, 0.438029771210933 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.888888888888889, 0.111111111111111, 0.438029771210933 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.222222222222222, 0.444444444444444, 0.438029771210933 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 59 coordinates: [ 0.555555555555556, 0.444444444444444, 0.438029771210933 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.888888888888889, 0.444444444444444, 0.438029771210933 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.222222222222222, 0.777777777777778, 0.438029771210933 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 62 coordinates: [ 0.555555555555556, 0.777777777777778, 0.438029771210933 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 63 coordinates: [ 0.888888888888889, 0.777777777777778, 0.438029771210933 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 64 coordinates: [ 0.222222222222222, 0.111111111111111, 0.938029771210933 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 65 coordinates: [ 0.555555555555556, 0.111111111111111, 0.938029771210933 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 66 coordinates: [ 0.888888888888889, 0.111111111111111, 0.938029771210933 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 67 coordinates: [ 0.222222222222222, 0.444444444444444, 0.938029771210933 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 68 coordinates: [ 0.555555555555556, 0.444444444444444, 0.938029771210933 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 69 coordinates: [ 0.888888888888889, 0.444444444444444, 0.938029771210933 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 70 coordinates: [ 0.222222222222222, 0.777777777777778, 0.938029771210933 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 71 coordinates: [ 0.555555555555556, 0.777777777777778, 0.938029771210933 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 72 coordinates: [ 0.888888888888889, 0.777777777777778, 0.938029771210933 ] mass: 127.600000 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 4.284284486863610, 0.000000000000000, 0.000000000000000 ] # a - [ -2.142142243431805, 3.710299202663464, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.047557789602158 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002383447578131 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502383447578131 ] mass: 65.380000 - symbol: Te # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376059542421865 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876059542421865 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.233411203916589, 0.134760021413117, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.269520042826234, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.141893125229194 ] # c*phonon_supercell: lattice: - [ 21.421422434318053, 0.000000000000000, 0.000000000000000 ] # a - [ -10.710711217159027, 18.551496013317323, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.142673368806474 ] # c points: - symbol: Zn # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 21 coordinates: [ 0.066666666666667, 0.933333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.266666666666667, 0.933333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 23 coordinates: [ 0.466666666666667, 0.933333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 24 coordinates: [ 0.666666666666667, 0.933333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 25 coordinates: [ 0.866666666666667, 0.933333333333333, 0.000794482526044 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.066666666666667, 0.133333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 27 coordinates: [ 0.266666666666667, 0.133333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 28 coordinates: [ 0.466666666666667, 0.133333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 29 coordinates: [ 0.666666666666667, 0.133333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 30 coordinates: [ 0.866666666666667, 0.133333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 31 coordinates: [ 0.066666666666667, 0.333333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 32 coordinates: [ 0.266666666666667, 0.333333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 33 coordinates: [ 0.466666666666667, 0.333333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 35 coordinates: [ 0.866666666666667, 0.333333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 36 coordinates: [ 0.066666666666667, 0.533333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 37 coordinates: [ 0.266666666666667, 0.533333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 38 coordinates: [ 0.466666666666667, 0.533333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 40 coordinates: [ 0.866666666666667, 0.533333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 41 coordinates: [ 0.066666666666667, 0.733333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 42 coordinates: [ 0.266666666666667, 0.733333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 43 coordinates: [ 0.466666666666667, 0.733333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 44 coordinates: [ 0.666666666666667, 0.733333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 45 coordinates: [ 0.866666666666667, 0.733333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 46 coordinates: [ 0.066666666666667, 0.933333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 47 coordinates: [ 0.266666666666667, 0.933333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 48 coordinates: [ 0.466666666666667, 0.933333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 49 coordinates: [ 0.666666666666667, 0.933333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 50 coordinates: [ 0.866666666666667, 0.933333333333333, 0.334127815859377 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 51 coordinates: [ 0.066666666666667, 0.133333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 52 coordinates: [ 0.266666666666667, 0.133333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 53 coordinates: [ 0.466666666666667, 0.133333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 54 coordinates: [ 0.666666666666667, 0.133333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 55 coordinates: [ 0.866666666666667, 0.133333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 56 coordinates: [ 0.066666666666667, 0.333333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 57 coordinates: [ 0.266666666666667, 0.333333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 58 coordinates: [ 0.466666666666667, 0.333333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 59 coordinates: [ 0.666666666666667, 0.333333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 60 coordinates: [ 0.866666666666667, 0.333333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 61 coordinates: [ 0.066666666666667, 0.533333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 62 coordinates: [ 0.266666666666667, 0.533333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 63 coordinates: [ 0.466666666666667, 0.533333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 64 coordinates: [ 0.666666666666667, 0.533333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 65 coordinates: [ 0.866666666666667, 0.533333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 66 coordinates: [ 0.066666666666667, 0.733333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 67 coordinates: [ 0.266666666666667, 0.733333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 68 coordinates: [ 0.466666666666667, 0.733333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 69 coordinates: [ 0.666666666666667, 0.733333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 70 coordinates: [ 0.866666666666667, 0.733333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 71 coordinates: [ 0.066666666666667, 0.933333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 72 coordinates: [ 0.266666666666667, 0.933333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 73 coordinates: [ 0.466666666666667, 0.933333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 74 coordinates: [ 0.666666666666667, 0.933333333333333, 0.667461149192710 ] mass: 65.380000 reduced_to: 1 - 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