# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/38d99201-7991-4e89-98f2-e4cd83339541/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-ZnTe (PBE)](https://mdr.nims.go.jp/datasets/c99f625a-bdad-4d13-8899-507fbc3d61d2) ## 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: - [ 4.364161650000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.182080820000000, 3.779474860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.175934350000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.002286440000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.502286440000000 ] mass: 65.380000 - symbol: Te # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.376156550000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.876156550000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.229139083333451, 0.132293510970544, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.264587022547360, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.139354675116279 ] # c*unit_cell: lattice: - [ 4.364161650000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.182080820000000, 3.779474860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.175934350000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.002286440000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.502286440000000 ] mass: 65.380000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.376156550000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.876156550000000 ] mass: 127.600000 reduced_to: 4supercell: lattice: - [ 13.092484949999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.546242460000000, 11.338424580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.351868700000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.001143220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.001143220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.001143220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.001143220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.001143220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.001143220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.001143220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.001143220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.001143220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.501143220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.501143220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.501143220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.501143220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.501143220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.501143220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.501143220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.501143220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.501143220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.251143220000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.251143220000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.251143220000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.251143220000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.251143220000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.251143220000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.251143220000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.251143220000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.251143220000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.751143220000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.751143220000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.751143220000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.751143220000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.751143220000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.751143220000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.751143220000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.751143220000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.751143220000000 ] mass: 65.380000 reduced_to: 19 - symbol: Te # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.188078275000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.188078275000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.188078275000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.188078275000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.188078275000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.188078275000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.188078275000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.188078275000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.188078275000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.688078275000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.688078275000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.688078275000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.688078275000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.688078275000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.688078275000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.688078275000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.688078275000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.688078275000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.438078275000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.438078275000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.438078275000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.438078275000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.438078275000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.438078275000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.438078275000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.438078275000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.438078275000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.938078275000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.938078275000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.938078275000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.938078275000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.938078275000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.938078275000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.938078275000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.938078275000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.938078275000000 ] mass: 127.600000 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 4.364161650000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.182080820000000, 3.779474860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.175934350000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.002286440000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.502286440000000 ] mass: 65.380000 - symbol: Te # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.376156550000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.876156550000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.229139083333451, 0.132293510970544, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.264587022547360, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.139354675116279 ] # c*phonon_supercell: lattice: - [ 21.820808249999999, 0.000000000000000, 0.000000000000000 ] # a - [ -10.910404099999999, 18.897374299999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.527803050000003 ] # c points: - symbol: Zn # 1 coordinates: [ 0.066666666000000, 0.133333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.266666666000000, 0.133333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.466666666000000, 0.133333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.666666666000000, 0.133333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.866666666000000, 0.133333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.066666666000000, 0.333333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.266666666000000, 0.333333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.466666666000000, 0.333333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.666666666000000, 0.333333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.866666666000000, 0.333333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.066666666000000, 0.533333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.266666666000000, 0.533333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.466666666000000, 0.533333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.666666666000000, 0.533333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.866666666000000, 0.533333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.066666666000000, 0.733333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.266666666000000, 0.733333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.466666666000000, 0.733333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.666666666000000, 0.733333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 20 coordinates: [ 0.866666666000000, 0.733333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 21 coordinates: [ 0.066666666000000, 0.933333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.266666666000000, 0.933333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 23 coordinates: [ 0.466666666000000, 0.933333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 24 coordinates: [ 0.666666666000000, 0.933333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 25 coordinates: [ 0.866666666000000, 0.933333334000000, 0.000762146666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.066666666000000, 0.133333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 27 coordinates: [ 0.266666666000000, 0.133333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 28 coordinates: [ 0.466666666000000, 0.133333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 29 coordinates: [ 0.666666666000000, 0.133333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 30 coordinates: [ 0.866666666000000, 0.133333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 31 coordinates: [ 0.066666666000000, 0.333333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 32 coordinates: [ 0.266666666000000, 0.333333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 33 coordinates: [ 0.466666666000000, 0.333333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 34 coordinates: [ 0.666666666000000, 0.333333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 35 coordinates: [ 0.866666666000000, 0.333333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 36 coordinates: [ 0.066666666000000, 0.533333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 37 coordinates: [ 0.266666666000000, 0.533333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 38 coordinates: [ 0.466666666000000, 0.533333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 39 coordinates: [ 0.666666666000000, 0.533333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 40 coordinates: [ 0.866666666000000, 0.533333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 41 coordinates: [ 0.066666666000000, 0.733333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 42 coordinates: [ 0.266666666000000, 0.733333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 43 coordinates: [ 0.466666666000000, 0.733333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 44 coordinates: [ 0.666666666000000, 0.733333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 45 coordinates: [ 0.866666666000000, 0.733333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 46 coordinates: [ 0.066666666000000, 0.933333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 47 coordinates: [ 0.266666666000000, 0.933333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 48 coordinates: [ 0.466666666000000, 0.933333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 49 coordinates: [ 0.666666666000000, 0.933333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 50 coordinates: [ 0.866666666000000, 0.933333334000000, 0.334095480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 51 coordinates: [ 0.066666666000000, 0.133333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 52 coordinates: [ 0.266666666000000, 0.133333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 53 coordinates: [ 0.466666666000000, 0.133333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 54 coordinates: [ 0.666666666000000, 0.133333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 55 coordinates: [ 0.866666666000000, 0.133333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 56 coordinates: [ 0.066666666000000, 0.333333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 57 coordinates: [ 0.266666666000000, 0.333333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 58 coordinates: [ 0.466666666000000, 0.333333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 59 coordinates: [ 0.666666666000000, 0.333333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 60 coordinates: [ 0.866666666000000, 0.333333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 61 coordinates: [ 0.066666666000000, 0.533333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 62 coordinates: [ 0.266666666000000, 0.533333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 63 coordinates: [ 0.466666666000000, 0.533333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 64 coordinates: [ 0.666666666000000, 0.533333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 65 coordinates: [ 0.866666666000000, 0.533333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 66 coordinates: [ 0.066666666000000, 0.733333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 67 coordinates: [ 0.266666666000000, 0.733333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 68 coordinates: [ 0.466666666000000, 0.733333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 69 coordinates: [ 0.666666666000000, 0.733333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 70 coordinates: [ 0.866666666000000, 0.733333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 71 coordinates: [ 0.066666666000000, 0.933333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 72 coordinates: [ 0.266666666000000, 0.933333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 73 coordinates: [ 0.466666666000000, 0.933333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 74 coordinates: [ 0.666666666000000, 0.933333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 75 coordinates: [ 0.866666666000000, 0.933333334000000, 0.667428813333333 ] mass: 65.380000 reduced_to: 1 - 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