# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/07d6daaf-f047-415d-b2e3-6a42b1c4e5ba/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-ZnS (PBE)](https://mdr.nims.go.jp/datasets/9d078825-5d96-4274-a6d8-be8fb627b1f5) ## 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: - [ 3.848647213787553, 0.000000000000000, 0.000000000000000 ] # a - [ -1.924323606893777, 3.333026257344220, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.309693474882025 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.001960159911797 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.501960159911797 ] mass: 65.380000 - symbol: S # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376482825391099 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876482825391100 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.259831557545092, 0.150013819692619, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.300027639385238, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.158486304284171 ] # c*unit_cell: lattice: - [ 3.848647213787554, 0.000000000000000, 0.000000000000000 ] # a - [ -1.924323606893777, 3.333026257344220, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.309693474882025 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.001960159911797 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.501960159911797 ] mass: 65.380000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376482825391099 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876482825391100 ] mass: 32.065000 reduced_to: 4supercell: lattice: - [ 11.545941641362660, 0.000000000000000, 0.000000000000000 ] # a - [ -5.772970820681330, 9.999078772032659, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.619386949764051 ] # c points: - symbol: Zn # 1 coordinates: [ 0.111111111111112, 0.222222222222221, 0.000980079955899 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.444444444444445, 0.222222222222221, 0.000980079955899 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.777777777777779, 0.222222222222221, 0.000980079955899 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.111111111111112, 0.555555555555555, 0.000980079955899 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.444444444444445, 0.555555555555555, 0.000980079955899 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.777777777777779, 0.555555555555555, 0.000980079955899 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.111111111111112, 0.888888888888888, 0.000980079955899 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.444444444444445, 0.888888888888888, 0.000980079955899 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.777777777777779, 0.888888888888888, 0.000980079955899 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.111111111111112, 0.222222222222221, 0.500980079955899 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.444444444444445, 0.222222222222221, 0.500980079955899 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.777777777777779, 0.222222222222221, 0.500980079955899 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.111111111111112, 0.555555555555555, 0.500980079955899 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.444444444444445, 0.555555555555555, 0.500980079955899 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.777777777777779, 0.555555555555555, 0.500980079955899 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.111111111111112, 0.888888888888888, 0.500980079955899 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.444444444444445, 0.888888888888888, 0.500980079955899 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.777777777777779, 0.888888888888888, 0.500980079955899 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.222222222222221, 0.111111111111112, 0.250980079955899 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.555555555555555, 0.111111111111112, 0.250980079955899 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 21 coordinates: [ 0.888888888888888, 0.111111111111112, 0.250980079955899 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 22 coordinates: [ 0.222222222222221, 0.444444444444445, 0.250980079955899 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 23 coordinates: [ 0.555555555555555, 0.444444444444445, 0.250980079955899 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 24 coordinates: [ 0.888888888888888, 0.444444444444445, 0.250980079955899 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 25 coordinates: [ 0.222222222222221, 0.777777777777779, 0.250980079955899 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 26 coordinates: [ 0.555555555555555, 0.777777777777779, 0.250980079955899 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 27 coordinates: [ 0.888888888888888, 0.777777777777779, 0.250980079955899 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 28 coordinates: [ 0.222222222222221, 0.111111111111112, 0.750980079955899 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 29 coordinates: [ 0.555555555555555, 0.111111111111112, 0.750980079955899 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 30 coordinates: [ 0.888888888888888, 0.111111111111112, 0.750980079955899 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 31 coordinates: [ 0.222222222222221, 0.444444444444445, 0.750980079955899 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 32 coordinates: [ 0.555555555555555, 0.444444444444445, 0.750980079955899 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 33 coordinates: [ 0.888888888888888, 0.444444444444445, 0.750980079955899 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 34 coordinates: [ 0.222222222222221, 0.777777777777779, 0.750980079955899 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 35 coordinates: [ 0.555555555555555, 0.777777777777779, 0.750980079955899 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 36 coordinates: [ 0.888888888888888, 0.777777777777779, 0.750980079955899 ] mass: 65.380000 reduced_to: 19 - symbol: S # 37 coordinates: [ 0.111111111111112, 0.222222222222221, 0.188241412695550 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.444444444444445, 0.222222222222221, 0.188241412695550 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.777777777777779, 0.222222222222221, 0.188241412695550 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.111111111111112, 0.555555555555555, 0.188241412695550 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.444444444444445, 0.555555555555555, 0.188241412695550 ] mass: 32.065000 reduced_to: 37 - symbol: S # 42 coordinates: [ 0.777777777777779, 0.555555555555555, 0.188241412695550 ] mass: 32.065000 reduced_to: 37 - symbol: S # 43 coordinates: [ 0.111111111111112, 0.888888888888888, 0.188241412695550 ] mass: 32.065000 reduced_to: 37 - symbol: S # 44 coordinates: [ 0.444444444444445, 0.888888888888888, 0.188241412695550 ] mass: 32.065000 reduced_to: 37 - symbol: S # 45 coordinates: [ 0.777777777777779, 0.888888888888888, 0.188241412695550 ] mass: 32.065000 reduced_to: 37 - symbol: S # 46 coordinates: [ 0.111111111111112, 0.222222222222221, 0.688241412695550 ] mass: 32.065000 reduced_to: 37 - symbol: S # 47 coordinates: [ 0.444444444444445, 0.222222222222221, 0.688241412695550 ] mass: 32.065000 reduced_to: 37 - symbol: S # 48 coordinates: [ 0.777777777777779, 0.222222222222221, 0.688241412695550 ] mass: 32.065000 reduced_to: 37 - symbol: S # 49 coordinates: [ 0.111111111111112, 0.555555555555555, 0.688241412695550 ] mass: 32.065000 reduced_to: 37 - symbol: S # 50 coordinates: [ 0.444444444444445, 0.555555555555555, 0.688241412695550 ] mass: 32.065000 reduced_to: 37 - symbol: S # 51 coordinates: [ 0.777777777777779, 0.555555555555555, 0.688241412695550 ] mass: 32.065000 reduced_to: 37 - symbol: S # 52 coordinates: [ 0.111111111111112, 0.888888888888888, 0.688241412695550 ] mass: 32.065000 reduced_to: 37 - symbol: S # 53 coordinates: [ 0.444444444444445, 0.888888888888888, 0.688241412695550 ] mass: 32.065000 reduced_to: 37 - symbol: S # 54 coordinates: [ 0.777777777777779, 0.888888888888888, 0.688241412695550 ] mass: 32.065000 reduced_to: 37 - symbol: S # 55 coordinates: [ 0.222222222222221, 0.111111111111112, 0.438241412695550 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.555555555555555, 0.111111111111112, 0.438241412695550 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.888888888888888, 0.111111111111112, 0.438241412695550 ] mass: 32.065000 reduced_to: 55 - symbol: S # 58 coordinates: [ 0.222222222222221, 0.444444444444445, 0.438241412695550 ] mass: 32.065000 reduced_to: 55 - symbol: S # 59 coordinates: [ 0.555555555555555, 0.444444444444445, 0.438241412695550 ] mass: 32.065000 reduced_to: 55 - symbol: S # 60 coordinates: [ 0.888888888888888, 0.444444444444445, 0.438241412695550 ] mass: 32.065000 reduced_to: 55 - symbol: S # 61 coordinates: [ 0.222222222222221, 0.777777777777779, 0.438241412695550 ] mass: 32.065000 reduced_to: 55 - symbol: S # 62 coordinates: [ 0.555555555555555, 0.777777777777779, 0.438241412695550 ] mass: 32.065000 reduced_to: 55 - symbol: S # 63 coordinates: [ 0.888888888888888, 0.777777777777779, 0.438241412695550 ] mass: 32.065000 reduced_to: 55 - symbol: S # 64 coordinates: [ 0.222222222222221, 0.111111111111112, 0.938241412695550 ] mass: 32.065000 reduced_to: 55 - symbol: S # 65 coordinates: [ 0.555555555555555, 0.111111111111112, 0.938241412695550 ] mass: 32.065000 reduced_to: 55 - symbol: S # 66 coordinates: [ 0.888888888888888, 0.111111111111112, 0.938241412695550 ] mass: 32.065000 reduced_to: 55 - symbol: S # 67 coordinates: [ 0.222222222222221, 0.444444444444445, 0.938241412695550 ] mass: 32.065000 reduced_to: 55 - symbol: S # 68 coordinates: [ 0.555555555555555, 0.444444444444445, 0.938241412695550 ] mass: 32.065000 reduced_to: 55 - symbol: S # 69 coordinates: [ 0.888888888888888, 0.444444444444445, 0.938241412695550 ] mass: 32.065000 reduced_to: 55 - symbol: S # 70 coordinates: [ 0.222222222222221, 0.777777777777779, 0.938241412695550 ] mass: 32.065000 reduced_to: 55 - symbol: S # 71 coordinates: [ 0.555555555555555, 0.777777777777779, 0.938241412695550 ] mass: 32.065000 reduced_to: 55 - symbol: S # 72 coordinates: [ 0.888888888888888, 0.777777777777779, 0.938241412695550 ] mass: 32.065000 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 3.848647213787553, 0.000000000000000, 0.000000000000000 ] # a - [ -1.924323606893777, 3.333026257344220, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.309693474882025 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.001960159911797 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.501960159911797 ] mass: 65.380000 - symbol: S # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376482825391099 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876482825391100 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.259831557545092, 0.150013819692619, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.300027639385238, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.158486304284171 ] # c*phonon_supercell: lattice: - [ 19.243236068937769, 0.000000000000000, 0.000000000000000 ] # a - [ -9.621618034468884, 16.665131286721099, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.929080424646077 ] # c points: - symbol: Zn # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 21 coordinates: [ 0.066666666666667, 0.933333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.266666666666667, 0.933333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 23 coordinates: [ 0.466666666666667, 0.933333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 24 coordinates: [ 0.666666666666667, 0.933333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 25 coordinates: [ 0.866666666666667, 0.933333333333333, 0.000653386637266 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.066666666666667, 0.133333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 27 coordinates: [ 0.266666666666667, 0.133333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 28 coordinates: [ 0.466666666666667, 0.133333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 29 coordinates: [ 0.666666666666667, 0.133333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 30 coordinates: [ 0.866666666666667, 0.133333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 31 coordinates: [ 0.066666666666667, 0.333333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 32 coordinates: [ 0.266666666666667, 0.333333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 33 coordinates: [ 0.466666666666667, 0.333333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 35 coordinates: [ 0.866666666666667, 0.333333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 36 coordinates: [ 0.066666666666667, 0.533333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 37 coordinates: [ 0.266666666666667, 0.533333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 38 coordinates: [ 0.466666666666667, 0.533333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 40 coordinates: [ 0.866666666666667, 0.533333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 41 coordinates: [ 0.066666666666667, 0.733333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 42 coordinates: [ 0.266666666666667, 0.733333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 43 coordinates: [ 0.466666666666667, 0.733333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 44 coordinates: [ 0.666666666666667, 0.733333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 45 coordinates: [ 0.866666666666667, 0.733333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 46 coordinates: [ 0.066666666666667, 0.933333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 47 coordinates: [ 0.266666666666667, 0.933333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 48 coordinates: [ 0.466666666666667, 0.933333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 49 coordinates: [ 0.666666666666667, 0.933333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 50 coordinates: [ 0.866666666666667, 0.933333333333333, 0.333986719970599 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 51 coordinates: [ 0.066666666666667, 0.133333333333333, 0.667320053303932 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 52 coordinates: [ 0.266666666666667, 0.133333333333333, 0.667320053303932 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 53 coordinates: [ 0.466666666666667, 0.133333333333333, 0.667320053303932 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 54 coordinates: [ 0.666666666666667, 0.133333333333333, 0.667320053303932 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 55 coordinates: [ 0.866666666666667, 0.133333333333333, 0.667320053303932 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 56 coordinates: [ 0.066666666666667, 0.333333333333333, 0.667320053303932 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 57 coordinates: [ 0.266666666666667, 0.333333333333333, 0.667320053303932 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 58 coordinates: [ 0.466666666666667, 0.333333333333333, 0.667320053303932 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 59 coordinates: [ 0.666666666666667, 0.333333333333333, 0.667320053303932 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 60 coordinates: [ 0.866666666666667, 0.333333333333333, 0.667320053303932 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 61 coordinates: [ 0.066666666666667, 0.533333333333333, 0.667320053303932 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 62 coordinates: [ 0.266666666666667, 0.533333333333333, 0.667320053303932 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 63 coordinates: [ 0.466666666666667, 0.533333333333333, 0.667320053303932 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 64 coordinates: [ 0.666666666666667, 0.533333333333333, 0.667320053303932 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 65 coordinates: [ 0.866666666666667, 0.533333333333333, 0.667320053303932 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 66 coordinates: [ 0.066666666666667, 0.733333333333333, 0.667320053303932 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 67 coordinates: [ 0.266666666666667, 0.733333333333333, 0.667320053303932 ] mass: 65.380000 reduced_to: 1 - 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