# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/64f2252c-29d4-4d11-8835-d6f965283433/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-CuCl](https://mdr.nims.go.jp/datasets/2a934b76-164c-44aa-b0ac-b5ed53c2a56c) ## 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: - [ 3.698127098809378, 0.000000000000000, 0.000000000000000 ] # a - [ -1.849063549404689, 3.202672013992567, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.173690891981434 ] # c points: - symbol: Cu # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.006039542467689 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.506039542467689 ] mass: 63.546000 - symbol: Cl # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.372403447532307 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.872403447532307 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.270407147532045, 0.156119639418425, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.312239278836850, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.161977659312167 ] # c*unit_cell: lattice: - [ 3.698127098809379, 0.000000000000000, 0.000000000000000 ] # a - [ -1.849063549404689, 3.202672013992567, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.173690891981434 ] # c points: - symbol: Cu # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.006039542467689 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.506039542467689 ] mass: 63.546000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.372403447532307 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.872403447532307 ] mass: 35.453000 reduced_to: 4supercell: lattice: - [ 11.094381296428136, 0.000000000000000, 0.000000000000000 ] # a - [ -5.547190648214068, 9.608016041977701, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.347381783962868 ] # c points: - symbol: Cu # 1 coordinates: [ 0.111111111111111, 0.222222222222222, 0.003019771233844 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.444444444444444, 0.222222222222222, 0.003019771233844 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.777777777777778, 0.222222222222222, 0.003019771233844 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.111111111111111, 0.555555555555555, 0.003019771233844 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.444444444444444, 0.555555555555555, 0.003019771233844 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.777777777777778, 0.555555555555555, 0.003019771233844 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.111111111111111, 0.888888888888889, 0.003019771233844 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.444444444444444, 0.888888888888889, 0.003019771233844 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.777777777777778, 0.888888888888889, 0.003019771233844 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.111111111111111, 0.222222222222222, 0.503019771233844 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 11 coordinates: [ 0.444444444444444, 0.222222222222222, 0.503019771233844 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 12 coordinates: [ 0.777777777777778, 0.222222222222222, 0.503019771233844 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 13 coordinates: [ 0.111111111111111, 0.555555555555555, 0.503019771233844 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 14 coordinates: [ 0.444444444444444, 0.555555555555555, 0.503019771233844 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 15 coordinates: [ 0.777777777777778, 0.555555555555555, 0.503019771233844 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 16 coordinates: [ 0.111111111111111, 0.888888888888889, 0.503019771233844 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 17 coordinates: [ 0.444444444444444, 0.888888888888889, 0.503019771233844 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.777777777777778, 0.888888888888889, 0.503019771233844 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 19 coordinates: [ 0.222222222222222, 0.111111111111111, 0.253019771233845 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.555555555555556, 0.111111111111111, 0.253019771233845 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.888888888888889, 0.111111111111111, 0.253019771233845 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.222222222222222, 0.444444444444444, 0.253019771233845 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 23 coordinates: [ 0.555555555555556, 0.444444444444444, 0.253019771233845 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.888888888888889, 0.444444444444444, 0.253019771233845 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 25 coordinates: [ 0.222222222222222, 0.777777777777778, 0.253019771233845 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 26 coordinates: [ 0.555555555555556, 0.777777777777778, 0.253019771233845 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 27 coordinates: [ 0.888888888888889, 0.777777777777778, 0.253019771233845 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 28 coordinates: [ 0.222222222222222, 0.111111111111111, 0.753019771233844 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 29 coordinates: [ 0.555555555555556, 0.111111111111111, 0.753019771233844 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 30 coordinates: [ 0.888888888888889, 0.111111111111111, 0.753019771233844 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 31 coordinates: [ 0.222222222222222, 0.444444444444444, 0.753019771233844 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 32 coordinates: [ 0.555555555555556, 0.444444444444444, 0.753019771233844 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 33 coordinates: [ 0.888888888888889, 0.444444444444444, 0.753019771233844 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 34 coordinates: [ 0.222222222222222, 0.777777777777778, 0.753019771233844 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 35 coordinates: [ 0.555555555555556, 0.777777777777778, 0.753019771233844 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 36 coordinates: [ 0.888888888888889, 0.777777777777778, 0.753019771233844 ] mass: 63.546000 reduced_to: 19 - symbol: Cl # 37 coordinates: [ 0.111111111111111, 0.222222222222222, 0.186201723766154 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.444444444444444, 0.222222222222222, 0.186201723766154 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.777777777777778, 0.222222222222222, 0.186201723766154 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.111111111111111, 0.555555555555555, 0.186201723766154 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.444444444444444, 0.555555555555555, 0.186201723766154 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 42 coordinates: [ 0.777777777777778, 0.555555555555555, 0.186201723766154 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 43 coordinates: [ 0.111111111111111, 0.888888888888889, 0.186201723766154 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 44 coordinates: [ 0.444444444444444, 0.888888888888889, 0.186201723766154 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 45 coordinates: [ 0.777777777777778, 0.888888888888889, 0.186201723766154 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 46 coordinates: [ 0.111111111111111, 0.222222222222222, 0.686201723766154 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 47 coordinates: [ 0.444444444444444, 0.222222222222222, 0.686201723766154 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 48 coordinates: [ 0.777777777777778, 0.222222222222222, 0.686201723766154 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 49 coordinates: [ 0.111111111111111, 0.555555555555555, 0.686201723766154 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 50 coordinates: [ 0.444444444444444, 0.555555555555555, 0.686201723766154 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 51 coordinates: [ 0.777777777777778, 0.555555555555555, 0.686201723766154 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 52 coordinates: [ 0.111111111111111, 0.888888888888889, 0.686201723766154 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 53 coordinates: [ 0.444444444444444, 0.888888888888889, 0.686201723766154 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 54 coordinates: [ 0.777777777777778, 0.888888888888889, 0.686201723766154 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 55 coordinates: [ 0.222222222222222, 0.111111111111111, 0.436201723766154 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.555555555555556, 0.111111111111111, 0.436201723766154 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 57 coordinates: [ 0.888888888888889, 0.111111111111111, 0.436201723766154 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 58 coordinates: [ 0.222222222222222, 0.444444444444444, 0.436201723766154 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 59 coordinates: [ 0.555555555555556, 0.444444444444444, 0.436201723766154 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 60 coordinates: [ 0.888888888888889, 0.444444444444444, 0.436201723766154 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 61 coordinates: [ 0.222222222222222, 0.777777777777778, 0.436201723766154 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 62 coordinates: [ 0.555555555555556, 0.777777777777778, 0.436201723766154 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 63 coordinates: [ 0.888888888888889, 0.777777777777778, 0.436201723766154 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 64 coordinates: [ 0.222222222222222, 0.111111111111111, 0.936201723766154 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 65 coordinates: [ 0.555555555555556, 0.111111111111111, 0.936201723766154 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 66 coordinates: [ 0.888888888888889, 0.111111111111111, 0.936201723766154 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 67 coordinates: [ 0.222222222222222, 0.444444444444444, 0.936201723766154 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 68 coordinates: [ 0.555555555555556, 0.444444444444444, 0.936201723766154 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 69 coordinates: [ 0.888888888888889, 0.444444444444444, 0.936201723766154 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 70 coordinates: [ 0.222222222222222, 0.777777777777778, 0.936201723766154 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 71 coordinates: [ 0.555555555555556, 0.777777777777778, 0.936201723766154 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 72 coordinates: [ 0.888888888888889, 0.777777777777778, 0.936201723766154 ] mass: 35.453000 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 3.698127098809378, 0.000000000000000, 0.000000000000000 ] # a - [ -1.849063549404689, 3.202672013992567, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.173690891981434 ] # c points: - symbol: Cu # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.006039542467689 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.506039542467689 ] mass: 63.546000 - symbol: Cl # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.372403447532307 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.872403447532307 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.270407147532045, 0.156119639418425, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.312239278836850, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.161977659312167 ] # c*phonon_supercell: lattice: - [ 18.490635494046895, 0.000000000000000, 0.000000000000000 ] # a - [ -9.245317747023448, 16.013360069962836, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.521072675944303 ] # c points: - symbol: Cu # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 21 coordinates: [ 0.066666666666667, 0.933333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 22 coordinates: [ 0.266666666666667, 0.933333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 23 coordinates: [ 0.466666666666667, 0.933333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 24 coordinates: [ 0.666666666666667, 0.933333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 25 coordinates: [ 0.866666666666667, 0.933333333333333, 0.002013180822563 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 26 coordinates: [ 0.066666666666667, 0.133333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 27 coordinates: [ 0.266666666666667, 0.133333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 28 coordinates: [ 0.466666666666667, 0.133333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 29 coordinates: [ 0.666666666666667, 0.133333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 30 coordinates: [ 0.866666666666667, 0.133333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 31 coordinates: [ 0.066666666666667, 0.333333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 32 coordinates: [ 0.266666666666667, 0.333333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 33 coordinates: [ 0.466666666666667, 0.333333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 35 coordinates: [ 0.866666666666667, 0.333333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 36 coordinates: [ 0.066666666666667, 0.533333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 37 coordinates: [ 0.266666666666667, 0.533333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 38 coordinates: [ 0.466666666666667, 0.533333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 40 coordinates: [ 0.866666666666667, 0.533333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 41 coordinates: [ 0.066666666666667, 0.733333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 42 coordinates: [ 0.266666666666667, 0.733333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 43 coordinates: [ 0.466666666666667, 0.733333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 44 coordinates: [ 0.666666666666667, 0.733333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 45 coordinates: [ 0.866666666666667, 0.733333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 46 coordinates: [ 0.066666666666667, 0.933333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 47 coordinates: [ 0.266666666666667, 0.933333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 48 coordinates: [ 0.466666666666667, 0.933333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 49 coordinates: [ 0.666666666666667, 0.933333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 50 coordinates: [ 0.866666666666667, 0.933333333333333, 0.335346514155896 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 51 coordinates: [ 0.066666666666667, 0.133333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 52 coordinates: [ 0.266666666666667, 0.133333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 53 coordinates: [ 0.466666666666667, 0.133333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 54 coordinates: [ 0.666666666666667, 0.133333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 55 coordinates: [ 0.866666666666667, 0.133333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 56 coordinates: [ 0.066666666666667, 0.333333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 57 coordinates: [ 0.266666666666667, 0.333333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 58 coordinates: [ 0.466666666666667, 0.333333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 59 coordinates: [ 0.666666666666667, 0.333333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 60 coordinates: [ 0.866666666666667, 0.333333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 61 coordinates: [ 0.066666666666667, 0.533333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 62 coordinates: [ 0.266666666666667, 0.533333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 63 coordinates: [ 0.466666666666667, 0.533333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 64 coordinates: [ 0.666666666666667, 0.533333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 65 coordinates: [ 0.866666666666667, 0.533333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 66 coordinates: [ 0.066666666666667, 0.733333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 67 coordinates: [ 0.266666666666667, 0.733333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 68 coordinates: [ 0.466666666666667, 0.733333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 69 coordinates: [ 0.666666666666667, 0.733333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 70 coordinates: [ 0.866666666666667, 0.733333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 71 coordinates: [ 0.066666666666667, 0.933333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 72 coordinates: [ 0.266666666666667, 0.933333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 73 coordinates: [ 0.466666666666667, 0.933333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 74 coordinates: [ 0.666666666666667, 0.933333333333333, 0.668679847489230 ] mass: 63.546000 reduced_to: 1 - 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symbol: Cu # 84 coordinates: [ 0.733333333333333, 0.266666666666667, 0.168679847489230 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 85 coordinates: [ 0.933333333333333, 0.266666666666667, 0.168679847489230 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 86 coordinates: [ 0.133333333333333, 0.466666666666667, 0.168679847489230 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 87 coordinates: [ 0.333333333333333, 0.466666666666667, 0.168679847489230 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 88 coordinates: [ 0.533333333333333, 0.466666666666667, 0.168679847489230 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 89 coordinates: [ 0.733333333333333, 0.466666666666667, 0.168679847489230 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 90 coordinates: [ 0.933333333333333, 0.466666666666667, 0.168679847489230 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 91 coordinates: [ 0.133333333333333, 0.666666666666667, 0.168679847489230 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 92 coordinates: [ 0.333333333333333, 0.666666666666667, 0.168679847489230 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 93 coordinates: [ 0.533333333333333, 0.666666666666667, 0.168679847489230 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 94 coordinates: [ 0.733333333333333, 0.666666666666667, 0.168679847489230 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 95 coordinates: [ 0.933333333333333, 0.666666666666667, 0.168679847489230 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 96 coordinates: [ 0.133333333333333, 0.866666666666667, 0.168679847489230 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 97 coordinates: [ 0.333333333333333, 0.866666666666667, 0.168679847489230 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 98 coordinates: [ 0.533333333333333, 0.866666666666667, 0.168679847489230 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 99 coordinates: [ 0.733333333333333, 0.866666666666667, 0.168679847489230 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 100 coordinates: [ 0.933333333333333, 0.866666666666667, 0.168679847489230 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 101 coordinates: [ 0.133333333333333, 0.066666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 102 coordinates: [ 0.333333333333333, 0.066666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 103 coordinates: [ 0.533333333333333, 0.066666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 104 coordinates: [ 0.733333333333333, 0.066666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 105 coordinates: [ 0.933333333333333, 0.066666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 106 coordinates: [ 0.133333333333333, 0.266666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 107 coordinates: [ 0.333333333333333, 0.266666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 108 coordinates: [ 0.533333333333333, 0.266666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 109 coordinates: [ 0.733333333333333, 0.266666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 110 coordinates: [ 0.933333333333333, 0.266666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 111 coordinates: [ 0.133333333333333, 0.466666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 112 coordinates: [ 0.333333333333333, 0.466666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 113 coordinates: [ 0.533333333333333, 0.466666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 114 coordinates: [ 0.733333333333333, 0.466666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 115 coordinates: [ 0.933333333333333, 0.466666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 116 coordinates: [ 0.133333333333333, 0.666666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 117 coordinates: [ 0.333333333333333, 0.666666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 118 coordinates: [ 0.533333333333333, 0.666666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 119 coordinates: [ 0.733333333333333, 0.666666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 120 coordinates: [ 0.933333333333333, 0.666666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 121 coordinates: [ 0.133333333333333, 0.866666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 122 coordinates: [ 0.333333333333333, 0.866666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 123 coordinates: [ 0.533333333333333, 0.866666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 124 coordinates: [ 0.733333333333333, 0.866666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 125 coordinates: [ 0.933333333333333, 0.866666666666667, 0.502013180822563 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 126 coordinates: [ 0.133333333333333, 0.066666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 127 coordinates: [ 0.333333333333333, 0.066666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 128 coordinates: [ 0.533333333333333, 0.066666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 129 coordinates: [ 0.733333333333333, 0.066666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 130 coordinates: [ 0.933333333333333, 0.066666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 131 coordinates: [ 0.133333333333333, 0.266666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 132 coordinates: [ 0.333333333333333, 0.266666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 133 coordinates: [ 0.533333333333333, 0.266666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 134 coordinates: [ 0.733333333333333, 0.266666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 135 coordinates: [ 0.933333333333333, 0.266666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 136 coordinates: [ 0.133333333333333, 0.466666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 137 coordinates: [ 0.333333333333333, 0.466666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 138 coordinates: [ 0.533333333333333, 0.466666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 139 coordinates: [ 0.733333333333333, 0.466666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 140 coordinates: [ 0.933333333333333, 0.466666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 141 coordinates: [ 0.133333333333333, 0.666666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 142 coordinates: [ 0.333333333333333, 0.666666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 143 coordinates: [ 0.533333333333333, 0.666666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 144 coordinates: [ 0.733333333333333, 0.666666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 145 coordinates: [ 0.933333333333333, 0.666666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 146 coordinates: [ 0.133333333333333, 0.866666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 147 coordinates: [ 0.333333333333333, 0.866666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 148 coordinates: [ 0.533333333333333, 0.866666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 149 coordinates: [ 0.733333333333333, 0.866666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 150 coordinates: [ 0.933333333333333, 0.866666666666667, 0.835346514155896 ] mass: 63.546000 reduced_to: 76 - symbol: Cl # 151 coordinates: [ 0.066666666666667, 0.133333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 152 coordinates: [ 0.266666666666667, 0.133333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 153 coordinates: [ 0.466666666666667, 0.133333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 154 coordinates: [ 0.666666666666667, 0.133333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 155 coordinates: [ 0.866666666666667, 0.133333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 156 coordinates: [ 0.066666666666667, 0.333333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 157 coordinates: [ 0.266666666666667, 0.333333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 158 coordinates: [ 0.466666666666667, 0.333333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 159 coordinates: [ 0.666666666666667, 0.333333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 160 coordinates: [ 0.866666666666667, 0.333333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 161 coordinates: [ 0.066666666666667, 0.533333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 162 coordinates: [ 0.266666666666667, 0.533333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 163 coordinates: [ 0.466666666666667, 0.533333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 164 coordinates: [ 0.666666666666667, 0.533333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 165 coordinates: [ 0.866666666666667, 0.533333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 166 coordinates: [ 0.066666666666667, 0.733333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 167 coordinates: [ 0.266666666666667, 0.733333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 168 coordinates: [ 0.466666666666667, 0.733333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 169 coordinates: [ 0.666666666666667, 0.733333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 170 coordinates: [ 0.866666666666667, 0.733333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 171 coordinates: [ 0.066666666666667, 0.933333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 172 coordinates: [ 0.266666666666667, 0.933333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 173 coordinates: [ 0.466666666666667, 0.933333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 174 coordinates: [ 0.666666666666667, 0.933333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 175 coordinates: [ 0.866666666666667, 0.933333333333333, 0.124134482510769 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 176 coordinates: [ 0.066666666666667, 0.133333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 177 coordinates: [ 0.266666666666667, 0.133333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 178 coordinates: [ 0.466666666666667, 0.133333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 179 coordinates: [ 0.666666666666667, 0.133333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 180 coordinates: [ 0.866666666666667, 0.133333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 181 coordinates: [ 0.066666666666667, 0.333333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 182 coordinates: [ 0.266666666666667, 0.333333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 183 coordinates: [ 0.466666666666667, 0.333333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 184 coordinates: [ 0.666666666666667, 0.333333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 185 coordinates: [ 0.866666666666667, 0.333333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 186 coordinates: [ 0.066666666666667, 0.533333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 187 coordinates: [ 0.266666666666667, 0.533333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 188 coordinates: [ 0.466666666666667, 0.533333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 189 coordinates: [ 0.666666666666667, 0.533333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 190 coordinates: [ 0.866666666666667, 0.533333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 191 coordinates: [ 0.066666666666667, 0.733333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 192 coordinates: [ 0.266666666666667, 0.733333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 193 coordinates: [ 0.466666666666667, 0.733333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 194 coordinates: [ 0.666666666666667, 0.733333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 195 coordinates: [ 0.866666666666667, 0.733333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 196 coordinates: [ 0.066666666666667, 0.933333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 197 coordinates: [ 0.266666666666667, 0.933333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 198 coordinates: [ 0.466666666666667, 0.933333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 199 coordinates: [ 0.666666666666667, 0.933333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 200 coordinates: [ 0.866666666666667, 0.933333333333333, 0.457467815844102 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 201 coordinates: [ 0.066666666666667, 0.133333333333333, 0.790801149177436 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 202 coordinates: [ 0.266666666666667, 0.133333333333333, 0.790801149177436 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 203 coordinates: [ 0.466666666666667, 0.133333333333333, 0.790801149177436 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 204 coordinates: [ 0.666666666666667, 0.133333333333333, 0.790801149177436 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 205 coordinates: [ 0.866666666666667, 0.133333333333333, 0.790801149177436 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 206 coordinates: [ 0.066666666666667, 0.333333333333333, 0.790801149177436 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 207 coordinates: [ 0.266666666666667, 0.333333333333333, 0.790801149177436 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 208 coordinates: [ 0.466666666666667, 0.333333333333333, 0.790801149177436 ] mass: 35.453000 reduced_to: 151 - symbol: Cl # 209 coordinates: [ 0.666666666666667, 0.333333333333333, 0.790801149177436 ] mass: 35.453000 reduced_to: 151 - 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