# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/202ee082-3e65-4f89-bd91-ecd4d8e51408/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-ZnO](https://mdr.nims.go.jp/datasets/e5046911-4f5e-45e8-b367-cfe856a28738) ## 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: - [ 3.237618953697142, 0.000000000000000, 0.000000000000000 ] # a - [ -1.618809476848571, 2.803860261675720, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.226736920533847 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.999791743053388 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.499791743053388 ] mass: 65.380000 - symbol: O # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.378651246946616 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.878651246946616 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.308868960276523, 0.178325577359970, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.356651154719940, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.191323958944898 ] # c*unit_cell: lattice: - [ 3.237618953697143, 0.000000000000000, 0.000000000000000 ] # a - [ -1.618809476848571, 2.803860261675720, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.226736920533847 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.999791743053388 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.499791743053388 ] mass: 65.380000 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.378651246946616 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.878651246946616 ] mass: 15.999400 reduced_to: 4supercell: lattice: - [ 9.712856861091428, 0.000000000000000, 0.000000000000000 ] # a - [ -4.856428430545714, 8.411580785027160, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.453473841067694 ] # c points: - symbol: Zn # 1 coordinates: [ 0.111111111111111, 0.222222222222222, 0.499895871526694 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.444444444444444, 0.222222222222222, 0.499895871526694 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.777777777777778, 0.222222222222222, 0.499895871526694 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.111111111111111, 0.555555555555555, 0.499895871526694 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.444444444444444, 0.555555555555555, 0.499895871526694 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.777777777777778, 0.555555555555555, 0.499895871526694 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.111111111111111, 0.888888888888889, 0.499895871526694 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.444444444444444, 0.888888888888889, 0.499895871526694 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.777777777777778, 0.888888888888889, 0.499895871526694 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.111111111111111, 0.222222222222222, 0.999895871526694 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.444444444444444, 0.222222222222222, 0.999895871526694 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.777777777777778, 0.222222222222222, 0.999895871526694 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.111111111111111, 0.555555555555555, 0.999895871526694 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.444444444444444, 0.555555555555555, 0.999895871526694 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.777777777777778, 0.555555555555555, 0.999895871526694 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.111111111111111, 0.888888888888889, 0.999895871526694 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.444444444444444, 0.888888888888889, 0.999895871526694 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.777777777777778, 0.888888888888889, 0.999895871526694 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.222222222222222, 0.111111111111111, 0.249895871526694 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.555555555555556, 0.111111111111111, 0.249895871526694 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 21 coordinates: [ 0.888888888888889, 0.111111111111111, 0.249895871526694 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 22 coordinates: [ 0.222222222222222, 0.444444444444444, 0.249895871526694 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 23 coordinates: [ 0.555555555555556, 0.444444444444444, 0.249895871526694 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 24 coordinates: [ 0.888888888888889, 0.444444444444444, 0.249895871526694 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 25 coordinates: [ 0.222222222222222, 0.777777777777778, 0.249895871526694 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 26 coordinates: [ 0.555555555555556, 0.777777777777778, 0.249895871526694 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 27 coordinates: [ 0.888888888888889, 0.777777777777778, 0.249895871526694 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 28 coordinates: [ 0.222222222222222, 0.111111111111111, 0.749895871526694 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 29 coordinates: [ 0.555555555555556, 0.111111111111111, 0.749895871526694 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 30 coordinates: [ 0.888888888888889, 0.111111111111111, 0.749895871526694 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 31 coordinates: [ 0.222222222222222, 0.444444444444444, 0.749895871526694 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 32 coordinates: [ 0.555555555555556, 0.444444444444444, 0.749895871526694 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 33 coordinates: [ 0.888888888888889, 0.444444444444444, 0.749895871526694 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 34 coordinates: [ 0.222222222222222, 0.777777777777778, 0.749895871526694 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 35 coordinates: [ 0.555555555555556, 0.777777777777778, 0.749895871526694 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 36 coordinates: [ 0.888888888888889, 0.777777777777778, 0.749895871526694 ] mass: 65.380000 reduced_to: 19 - symbol: O # 37 coordinates: [ 0.111111111111111, 0.222222222222222, 0.189325623473308 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.444444444444444, 0.222222222222222, 0.189325623473308 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.777777777777778, 0.222222222222222, 0.189325623473308 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.111111111111111, 0.555555555555555, 0.189325623473308 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.444444444444444, 0.555555555555555, 0.189325623473308 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.777777777777778, 0.555555555555555, 0.189325623473308 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.111111111111111, 0.888888888888889, 0.189325623473308 ] mass: 15.999400 reduced_to: 37 - symbol: O # 44 coordinates: [ 0.444444444444444, 0.888888888888889, 0.189325623473308 ] mass: 15.999400 reduced_to: 37 - symbol: O # 45 coordinates: [ 0.777777777777778, 0.888888888888889, 0.189325623473308 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.111111111111111, 0.222222222222222, 0.689325623473308 ] mass: 15.999400 reduced_to: 37 - symbol: O # 47 coordinates: [ 0.444444444444444, 0.222222222222222, 0.689325623473308 ] mass: 15.999400 reduced_to: 37 - symbol: O # 48 coordinates: [ 0.777777777777778, 0.222222222222222, 0.689325623473308 ] mass: 15.999400 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.111111111111111, 0.555555555555555, 0.689325623473308 ] mass: 15.999400 reduced_to: 37 - symbol: O # 50 coordinates: [ 0.444444444444444, 0.555555555555555, 0.689325623473308 ] mass: 15.999400 reduced_to: 37 - symbol: O # 51 coordinates: [ 0.777777777777778, 0.555555555555555, 0.689325623473308 ] mass: 15.999400 reduced_to: 37 - symbol: O # 52 coordinates: [ 0.111111111111111, 0.888888888888889, 0.689325623473308 ] mass: 15.999400 reduced_to: 37 - symbol: O # 53 coordinates: [ 0.444444444444444, 0.888888888888889, 0.689325623473308 ] mass: 15.999400 reduced_to: 37 - symbol: O # 54 coordinates: [ 0.777777777777778, 0.888888888888889, 0.689325623473308 ] mass: 15.999400 reduced_to: 37 - symbol: O # 55 coordinates: [ 0.222222222222222, 0.111111111111111, 0.439325623473308 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.555555555555556, 0.111111111111111, 0.439325623473308 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.888888888888889, 0.111111111111111, 0.439325623473308 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.222222222222222, 0.444444444444444, 0.439325623473308 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.555555555555556, 0.444444444444444, 0.439325623473308 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.888888888888889, 0.444444444444444, 0.439325623473308 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.222222222222222, 0.777777777777778, 0.439325623473308 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.555555555555556, 0.777777777777778, 0.439325623473308 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.888888888888889, 0.777777777777778, 0.439325623473308 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.222222222222222, 0.111111111111111, 0.939325623473308 ] mass: 15.999400 reduced_to: 55 - symbol: O # 65 coordinates: [ 0.555555555555556, 0.111111111111111, 0.939325623473308 ] mass: 15.999400 reduced_to: 55 - symbol: O # 66 coordinates: [ 0.888888888888889, 0.111111111111111, 0.939325623473308 ] mass: 15.999400 reduced_to: 55 - symbol: O # 67 coordinates: [ 0.222222222222222, 0.444444444444444, 0.939325623473308 ] mass: 15.999400 reduced_to: 55 - symbol: O # 68 coordinates: [ 0.555555555555556, 0.444444444444444, 0.939325623473308 ] mass: 15.999400 reduced_to: 55 - symbol: O # 69 coordinates: [ 0.888888888888889, 0.444444444444444, 0.939325623473308 ] mass: 15.999400 reduced_to: 55 - symbol: O # 70 coordinates: [ 0.222222222222222, 0.777777777777778, 0.939325623473308 ] mass: 15.999400 reduced_to: 55 - symbol: O # 71 coordinates: [ 0.555555555555556, 0.777777777777778, 0.939325623473308 ] mass: 15.999400 reduced_to: 55 - symbol: O # 72 coordinates: [ 0.888888888888889, 0.777777777777778, 0.939325623473308 ] mass: 15.999400 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 3.237618953697142, 0.000000000000000, 0.000000000000000 ] # a - [ -1.618809476848571, 2.803860261675720, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.226736920533847 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.999791743053388 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.499791743053388 ] mass: 65.380000 - symbol: O # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.378651246946616 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.878651246946616 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.308868960276523, 0.178325577359970, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.356651154719940, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.191323958944898 ] # c*phonon_supercell: lattice: - [ 16.188094768485715, 0.000000000000000, 0.000000000000000 ] # a - [ -8.094047384242858, 14.019301308378600, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.680210761601542 ] # c points: - symbol: Zn # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 21 coordinates: [ 0.066666666666667, 0.933333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.266666666666667, 0.933333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 23 coordinates: [ 0.466666666666667, 0.933333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 24 coordinates: [ 0.666666666666667, 0.933333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 25 coordinates: [ 0.866666666666667, 0.933333333333333, 0.333263914351129 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.066666666666667, 0.133333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 27 coordinates: [ 0.266666666666667, 0.133333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 28 coordinates: [ 0.466666666666667, 0.133333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 29 coordinates: [ 0.666666666666667, 0.133333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 30 coordinates: [ 0.866666666666667, 0.133333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 31 coordinates: [ 0.066666666666667, 0.333333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 32 coordinates: [ 0.266666666666667, 0.333333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 33 coordinates: [ 0.466666666666667, 0.333333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 35 coordinates: [ 0.866666666666667, 0.333333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 36 coordinates: [ 0.066666666666667, 0.533333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 37 coordinates: [ 0.266666666666667, 0.533333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 38 coordinates: [ 0.466666666666667, 0.533333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 40 coordinates: [ 0.866666666666667, 0.533333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 41 coordinates: [ 0.066666666666667, 0.733333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 42 coordinates: [ 0.266666666666667, 0.733333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 43 coordinates: [ 0.466666666666667, 0.733333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 44 coordinates: [ 0.666666666666667, 0.733333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 45 coordinates: [ 0.866666666666667, 0.733333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 46 coordinates: [ 0.066666666666667, 0.933333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 47 coordinates: [ 0.266666666666667, 0.933333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 48 coordinates: [ 0.466666666666667, 0.933333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 49 coordinates: [ 0.666666666666667, 0.933333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 50 coordinates: [ 0.866666666666667, 0.933333333333333, 0.666597247684463 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 51 coordinates: [ 0.066666666666667, 0.133333333333333, 0.999930581017796 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 52 coordinates: [ 0.266666666666667, 0.133333333333333, 0.999930581017796 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 53 coordinates: [ 0.466666666666667, 0.133333333333333, 0.999930581017796 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 54 coordinates: [ 0.666666666666667, 0.133333333333333, 0.999930581017796 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 55 coordinates: [ 0.866666666666667, 0.133333333333333, 0.999930581017796 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 56 coordinates: [ 0.066666666666667, 0.333333333333333, 0.999930581017796 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 57 coordinates: [ 0.266666666666667, 0.333333333333333, 0.999930581017796 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 58 coordinates: [ 0.466666666666667, 0.333333333333333, 0.999930581017796 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 59 coordinates: [ 0.666666666666667, 0.333333333333333, 0.999930581017796 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 60 coordinates: [ 0.866666666666667, 0.333333333333333, 0.999930581017796 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 61 coordinates: [ 0.066666666666667, 0.533333333333333, 0.999930581017796 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 62 coordinates: [ 0.266666666666667, 0.533333333333333, 0.999930581017796 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 63 coordinates: [ 0.466666666666667, 0.533333333333333, 0.999930581017796 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 64 coordinates: [ 0.666666666666667, 0.533333333333333, 0.999930581017796 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 65 coordinates: [ 0.866666666666667, 0.533333333333333, 0.999930581017796 ] mass: 65.380000 reduced_to: 1 - 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symbol: Zn # 111 coordinates: [ 0.133333333333333, 0.466666666666667, 0.499930581017796 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 112 coordinates: [ 0.333333333333333, 0.466666666666667, 0.499930581017796 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 113 coordinates: [ 0.533333333333333, 0.466666666666667, 0.499930581017796 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 114 coordinates: [ 0.733333333333333, 0.466666666666667, 0.499930581017796 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 115 coordinates: [ 0.933333333333333, 0.466666666666667, 0.499930581017796 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 116 coordinates: [ 0.133333333333333, 0.666666666666667, 0.499930581017796 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 117 coordinates: [ 0.333333333333333, 0.666666666666667, 0.499930581017796 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 118 coordinates: [ 0.533333333333333, 0.666666666666667, 0.499930581017796 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 119 coordinates: [ 0.733333333333333, 0.666666666666667, 0.499930581017796 ] mass: 65.380000 reduced_to: 76 - 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symbol: Zn # 129 coordinates: [ 0.733333333333333, 0.066666666666667, 0.833263914351129 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 130 coordinates: [ 0.933333333333333, 0.066666666666667, 0.833263914351129 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 131 coordinates: [ 0.133333333333333, 0.266666666666667, 0.833263914351129 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 132 coordinates: [ 0.333333333333333, 0.266666666666667, 0.833263914351129 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 133 coordinates: [ 0.533333333333333, 0.266666666666667, 0.833263914351129 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 134 coordinates: [ 0.733333333333333, 0.266666666666667, 0.833263914351129 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 135 coordinates: [ 0.933333333333333, 0.266666666666667, 0.833263914351129 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 136 coordinates: [ 0.133333333333333, 0.466666666666667, 0.833263914351129 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 137 coordinates: [ 0.333333333333333, 0.466666666666667, 0.833263914351129 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 138 coordinates: [ 0.533333333333333, 0.466666666666667, 0.833263914351129 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 139 coordinates: [ 0.733333333333333, 0.466666666666667, 0.833263914351129 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 140 coordinates: [ 0.933333333333333, 0.466666666666667, 0.833263914351129 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 141 coordinates: [ 0.133333333333333, 0.666666666666667, 0.833263914351129 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 142 coordinates: [ 0.333333333333333, 0.666666666666667, 0.833263914351129 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 143 coordinates: [ 0.533333333333333, 0.666666666666667, 0.833263914351129 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 144 coordinates: [ 0.733333333333333, 0.666666666666667, 0.833263914351129 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 145 coordinates: [ 0.933333333333333, 0.666666666666667, 0.833263914351129 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 146 coordinates: [ 0.133333333333333, 0.866666666666667, 0.833263914351129 ] mass: 65.380000 reduced_to: 76 - 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