# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/4d305f82-c92b-4745-8b71-592fb2f717b0/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-CdS (PBE)](https://mdr.nims.go.jp/datasets/2be188d6-b10a-404a-8338-06bd76fde73f) ## 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: - [ 4.204401569938996, 0.000000000000000, 0.000000000000000 ] # a - [ -2.102200784969498, 3.641118567278345, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.840532450654504 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.000933359137902 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.500933359137903 ] mass: 112.411000 - symbol: S # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.377509626164994 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.877509626164994 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.237845977213473, 0.137320438969868, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.274640877939736, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.146187450642723 ] # c*unit_cell: lattice: - [ 4.204401569938997, 0.000000000000000, 0.000000000000000 ] # a - [ -2.102200784969499, 3.641118567278345, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.840532450654504 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.000933359137902 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.500933359137903 ] mass: 112.411000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.377509626164994 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.877509626164994 ] mass: 32.065000 reduced_to: 4supercell: lattice: - [ 12.613204709816991, 0.000000000000000, 0.000000000000000 ] # a - [ -6.306602354908495, 10.923355701835035, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.681064901309009 ] # c points: - symbol: Cd # 1 coordinates: [ 0.111111111111112, 0.222222222222221, 0.000466679568951 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.444444444444445, 0.222222222222221, 0.000466679568951 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.777777777777779, 0.222222222222221, 0.000466679568951 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.111111111111112, 0.555555555555555, 0.000466679568951 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.444444444444445, 0.555555555555555, 0.000466679568951 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.777777777777779, 0.555555555555555, 0.000466679568951 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 7 coordinates: [ 0.111111111111112, 0.888888888888888, 0.000466679568951 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 8 coordinates: [ 0.444444444444445, 0.888888888888888, 0.000466679568951 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 9 coordinates: [ 0.777777777777779, 0.888888888888888, 0.000466679568951 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.111111111111112, 0.222222222222221, 0.500466679568951 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 11 coordinates: [ 0.444444444444445, 0.222222222222221, 0.500466679568951 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 12 coordinates: [ 0.777777777777779, 0.222222222222221, 0.500466679568951 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 13 coordinates: [ 0.111111111111112, 0.555555555555555, 0.500466679568951 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 14 coordinates: [ 0.444444444444445, 0.555555555555555, 0.500466679568951 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 15 coordinates: [ 0.777777777777779, 0.555555555555555, 0.500466679568951 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 16 coordinates: [ 0.111111111111112, 0.888888888888888, 0.500466679568951 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 17 coordinates: [ 0.444444444444445, 0.888888888888888, 0.500466679568951 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 18 coordinates: [ 0.777777777777779, 0.888888888888888, 0.500466679568951 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 19 coordinates: [ 0.222222222222221, 0.111111111111112, 0.250466679568951 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.555555555555555, 0.111111111111112, 0.250466679568951 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 21 coordinates: [ 0.888888888888888, 0.111111111111112, 0.250466679568951 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 22 coordinates: [ 0.222222222222221, 0.444444444444445, 0.250466679568951 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 23 coordinates: [ 0.555555555555555, 0.444444444444445, 0.250466679568951 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 24 coordinates: [ 0.888888888888888, 0.444444444444445, 0.250466679568951 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 25 coordinates: [ 0.222222222222221, 0.777777777777779, 0.250466679568951 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 26 coordinates: [ 0.555555555555555, 0.777777777777779, 0.250466679568951 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 27 coordinates: [ 0.888888888888888, 0.777777777777779, 0.250466679568951 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 28 coordinates: [ 0.222222222222221, 0.111111111111112, 0.750466679568951 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 29 coordinates: [ 0.555555555555555, 0.111111111111112, 0.750466679568951 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 30 coordinates: [ 0.888888888888888, 0.111111111111112, 0.750466679568951 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 31 coordinates: [ 0.222222222222221, 0.444444444444445, 0.750466679568951 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 32 coordinates: [ 0.555555555555555, 0.444444444444445, 0.750466679568951 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 33 coordinates: [ 0.888888888888888, 0.444444444444445, 0.750466679568951 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 34 coordinates: [ 0.222222222222221, 0.777777777777779, 0.750466679568951 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 35 coordinates: [ 0.555555555555555, 0.777777777777779, 0.750466679568951 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 36 coordinates: [ 0.888888888888888, 0.777777777777779, 0.750466679568951 ] mass: 112.411000 reduced_to: 19 - symbol: S # 37 coordinates: [ 0.111111111111112, 0.222222222222221, 0.188754813082497 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.444444444444445, 0.222222222222221, 0.188754813082497 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.777777777777779, 0.222222222222221, 0.188754813082497 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.111111111111112, 0.555555555555555, 0.188754813082497 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.444444444444445, 0.555555555555555, 0.188754813082497 ] mass: 32.065000 reduced_to: 37 - symbol: S # 42 coordinates: [ 0.777777777777779, 0.555555555555555, 0.188754813082497 ] mass: 32.065000 reduced_to: 37 - symbol: S # 43 coordinates: [ 0.111111111111112, 0.888888888888888, 0.188754813082497 ] mass: 32.065000 reduced_to: 37 - symbol: S # 44 coordinates: [ 0.444444444444445, 0.888888888888888, 0.188754813082497 ] mass: 32.065000 reduced_to: 37 - symbol: S # 45 coordinates: [ 0.777777777777779, 0.888888888888888, 0.188754813082497 ] mass: 32.065000 reduced_to: 37 - symbol: S # 46 coordinates: [ 0.111111111111112, 0.222222222222221, 0.688754813082497 ] mass: 32.065000 reduced_to: 37 - symbol: S # 47 coordinates: [ 0.444444444444445, 0.222222222222221, 0.688754813082497 ] mass: 32.065000 reduced_to: 37 - symbol: S # 48 coordinates: [ 0.777777777777779, 0.222222222222221, 0.688754813082497 ] mass: 32.065000 reduced_to: 37 - symbol: S # 49 coordinates: [ 0.111111111111112, 0.555555555555555, 0.688754813082497 ] mass: 32.065000 reduced_to: 37 - symbol: S # 50 coordinates: [ 0.444444444444445, 0.555555555555555, 0.688754813082497 ] mass: 32.065000 reduced_to: 37 - symbol: S # 51 coordinates: [ 0.777777777777779, 0.555555555555555, 0.688754813082497 ] mass: 32.065000 reduced_to: 37 - symbol: S # 52 coordinates: [ 0.111111111111112, 0.888888888888888, 0.688754813082497 ] mass: 32.065000 reduced_to: 37 - symbol: S # 53 coordinates: [ 0.444444444444445, 0.888888888888888, 0.688754813082497 ] mass: 32.065000 reduced_to: 37 - symbol: S # 54 coordinates: [ 0.777777777777779, 0.888888888888888, 0.688754813082497 ] mass: 32.065000 reduced_to: 37 - symbol: S # 55 coordinates: [ 0.222222222222221, 0.111111111111112, 0.438754813082497 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.555555555555555, 0.111111111111112, 0.438754813082497 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.888888888888888, 0.111111111111112, 0.438754813082497 ] mass: 32.065000 reduced_to: 55 - symbol: S # 58 coordinates: [ 0.222222222222221, 0.444444444444445, 0.438754813082497 ] mass: 32.065000 reduced_to: 55 - symbol: S # 59 coordinates: [ 0.555555555555555, 0.444444444444445, 0.438754813082497 ] mass: 32.065000 reduced_to: 55 - symbol: S # 60 coordinates: [ 0.888888888888888, 0.444444444444445, 0.438754813082497 ] mass: 32.065000 reduced_to: 55 - symbol: S # 61 coordinates: [ 0.222222222222221, 0.777777777777779, 0.438754813082497 ] mass: 32.065000 reduced_to: 55 - symbol: S # 62 coordinates: [ 0.555555555555555, 0.777777777777779, 0.438754813082497 ] mass: 32.065000 reduced_to: 55 - symbol: S # 63 coordinates: [ 0.888888888888888, 0.777777777777779, 0.438754813082497 ] mass: 32.065000 reduced_to: 55 - symbol: S # 64 coordinates: [ 0.222222222222221, 0.111111111111112, 0.938754813082497 ] mass: 32.065000 reduced_to: 55 - symbol: S # 65 coordinates: [ 0.555555555555555, 0.111111111111112, 0.938754813082497 ] mass: 32.065000 reduced_to: 55 - symbol: S # 66 coordinates: [ 0.888888888888888, 0.111111111111112, 0.938754813082497 ] mass: 32.065000 reduced_to: 55 - symbol: S # 67 coordinates: [ 0.222222222222221, 0.444444444444445, 0.938754813082497 ] mass: 32.065000 reduced_to: 55 - symbol: S # 68 coordinates: [ 0.555555555555555, 0.444444444444445, 0.938754813082497 ] mass: 32.065000 reduced_to: 55 - symbol: S # 69 coordinates: [ 0.888888888888888, 0.444444444444445, 0.938754813082497 ] mass: 32.065000 reduced_to: 55 - symbol: S # 70 coordinates: [ 0.222222222222221, 0.777777777777779, 0.938754813082497 ] mass: 32.065000 reduced_to: 55 - symbol: S # 71 coordinates: [ 0.555555555555555, 0.777777777777779, 0.938754813082497 ] mass: 32.065000 reduced_to: 55 - symbol: S # 72 coordinates: [ 0.888888888888888, 0.777777777777779, 0.938754813082497 ] mass: 32.065000 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 4.204401569938996, 0.000000000000000, 0.000000000000000 ] # a - [ -2.102200784969498, 3.641118567278345, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.840532450654504 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.000933359137902 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.500933359137903 ] mass: 112.411000 - symbol: S # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.377509626164994 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.877509626164994 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.237845977213473, 0.137320438969868, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.274640877939736, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.146187450642723 ] # c*phonon_supercell: lattice: - [ 21.022007849694987, 0.000000000000000, 0.000000000000000 ] # a - [ -10.511003924847493, 18.205592836391727, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.521597351963514 ] # c points: - symbol: Cd # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 21 coordinates: [ 0.066666666666667, 0.933333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 22 coordinates: [ 0.266666666666667, 0.933333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 23 coordinates: [ 0.466666666666667, 0.933333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 24 coordinates: [ 0.666666666666667, 0.933333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 25 coordinates: [ 0.866666666666667, 0.933333333333333, 0.000311119712634 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 26 coordinates: [ 0.066666666666667, 0.133333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 27 coordinates: [ 0.266666666666667, 0.133333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 28 coordinates: [ 0.466666666666667, 0.133333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 29 coordinates: [ 0.666666666666667, 0.133333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 30 coordinates: [ 0.866666666666667, 0.133333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 31 coordinates: [ 0.066666666666667, 0.333333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 32 coordinates: [ 0.266666666666667, 0.333333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 33 coordinates: [ 0.466666666666667, 0.333333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 35 coordinates: [ 0.866666666666667, 0.333333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 36 coordinates: [ 0.066666666666667, 0.533333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 37 coordinates: [ 0.266666666666667, 0.533333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 38 coordinates: [ 0.466666666666667, 0.533333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 40 coordinates: [ 0.866666666666667, 0.533333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 41 coordinates: [ 0.066666666666667, 0.733333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 42 coordinates: [ 0.266666666666667, 0.733333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 43 coordinates: [ 0.466666666666667, 0.733333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 44 coordinates: [ 0.666666666666667, 0.733333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 45 coordinates: [ 0.866666666666667, 0.733333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 46 coordinates: [ 0.066666666666667, 0.933333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 47 coordinates: [ 0.266666666666667, 0.933333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 48 coordinates: [ 0.466666666666667, 0.933333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 49 coordinates: [ 0.666666666666667, 0.933333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 50 coordinates: [ 0.866666666666667, 0.933333333333333, 0.333644453045968 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 51 coordinates: [ 0.066666666666667, 0.133333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 52 coordinates: [ 0.266666666666667, 0.133333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 53 coordinates: [ 0.466666666666667, 0.133333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 54 coordinates: [ 0.666666666666667, 0.133333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 55 coordinates: [ 0.866666666666667, 0.133333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 56 coordinates: [ 0.066666666666667, 0.333333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 57 coordinates: [ 0.266666666666667, 0.333333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 58 coordinates: [ 0.466666666666667, 0.333333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 59 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 60 coordinates: [ 0.866666666666667, 0.333333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 61 coordinates: [ 0.066666666666667, 0.533333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 62 coordinates: [ 0.266666666666667, 0.533333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 63 coordinates: [ 0.466666666666667, 0.533333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 64 coordinates: [ 0.666666666666667, 0.533333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 65 coordinates: [ 0.866666666666667, 0.533333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 66 coordinates: [ 0.066666666666667, 0.733333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 67 coordinates: [ 0.266666666666667, 0.733333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 68 coordinates: [ 0.466666666666667, 0.733333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 69 coordinates: [ 0.666666666666667, 0.733333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 70 coordinates: [ 0.866666666666667, 0.733333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 71 coordinates: [ 0.066666666666667, 0.933333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 72 coordinates: [ 0.266666666666667, 0.933333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 73 coordinates: [ 0.466666666666667, 0.933333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 74 coordinates: [ 0.666666666666667, 0.933333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 75 coordinates: [ 0.866666666666667, 0.933333333333333, 0.666977786379301 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 76 coordinates: [ 0.133333333333333, 0.066666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 77 coordinates: [ 0.333333333333333, 0.066666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 78 coordinates: [ 0.533333333333333, 0.066666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 79 coordinates: [ 0.733333333333333, 0.066666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 80 coordinates: [ 0.933333333333333, 0.066666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 81 coordinates: [ 0.133333333333333, 0.266666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 82 coordinates: [ 0.333333333333333, 0.266666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 83 coordinates: [ 0.533333333333333, 0.266666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 84 coordinates: [ 0.733333333333333, 0.266666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 85 coordinates: [ 0.933333333333333, 0.266666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 86 coordinates: [ 0.133333333333333, 0.466666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 87 coordinates: [ 0.333333333333333, 0.466666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 88 coordinates: [ 0.533333333333333, 0.466666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 89 coordinates: [ 0.733333333333333, 0.466666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 90 coordinates: [ 0.933333333333333, 0.466666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 91 coordinates: [ 0.133333333333333, 0.666666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 92 coordinates: [ 0.333333333333333, 0.666666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 93 coordinates: [ 0.533333333333333, 0.666666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 94 coordinates: [ 0.733333333333333, 0.666666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 95 coordinates: [ 0.933333333333333, 0.666666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 96 coordinates: [ 0.133333333333333, 0.866666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 97 coordinates: [ 0.333333333333333, 0.866666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 98 coordinates: [ 0.533333333333333, 0.866666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 99 coordinates: [ 0.733333333333333, 0.866666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 100 coordinates: [ 0.933333333333333, 0.866666666666667, 0.166977786379301 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 101 coordinates: [ 0.133333333333333, 0.066666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 102 coordinates: [ 0.333333333333333, 0.066666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 103 coordinates: [ 0.533333333333333, 0.066666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 104 coordinates: [ 0.733333333333333, 0.066666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 105 coordinates: [ 0.933333333333333, 0.066666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 106 coordinates: [ 0.133333333333333, 0.266666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 107 coordinates: [ 0.333333333333333, 0.266666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 108 coordinates: [ 0.533333333333333, 0.266666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 109 coordinates: [ 0.733333333333333, 0.266666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 110 coordinates: [ 0.933333333333333, 0.266666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 111 coordinates: [ 0.133333333333333, 0.466666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 112 coordinates: [ 0.333333333333333, 0.466666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 113 coordinates: [ 0.533333333333333, 0.466666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 114 coordinates: [ 0.733333333333333, 0.466666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 115 coordinates: [ 0.933333333333333, 0.466666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 116 coordinates: [ 0.133333333333333, 0.666666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 117 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 118 coordinates: [ 0.533333333333333, 0.666666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 119 coordinates: [ 0.733333333333333, 0.666666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 120 coordinates: [ 0.933333333333333, 0.666666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 121 coordinates: [ 0.133333333333333, 0.866666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 122 coordinates: [ 0.333333333333333, 0.866666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 123 coordinates: [ 0.533333333333333, 0.866666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 124 coordinates: [ 0.733333333333333, 0.866666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 125 coordinates: [ 0.933333333333333, 0.866666666666667, 0.500311119712634 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 126 coordinates: [ 0.133333333333333, 0.066666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 127 coordinates: [ 0.333333333333333, 0.066666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 128 coordinates: [ 0.533333333333333, 0.066666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 129 coordinates: [ 0.733333333333333, 0.066666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 130 coordinates: [ 0.933333333333333, 0.066666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 131 coordinates: [ 0.133333333333333, 0.266666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 132 coordinates: [ 0.333333333333333, 0.266666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 133 coordinates: [ 0.533333333333333, 0.266666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 134 coordinates: [ 0.733333333333333, 0.266666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 135 coordinates: [ 0.933333333333333, 0.266666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 136 coordinates: [ 0.133333333333333, 0.466666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 137 coordinates: [ 0.333333333333333, 0.466666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 138 coordinates: [ 0.533333333333333, 0.466666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 139 coordinates: [ 0.733333333333333, 0.466666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 140 coordinates: [ 0.933333333333333, 0.466666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 141 coordinates: [ 0.133333333333333, 0.666666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 142 coordinates: [ 0.333333333333333, 0.666666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 143 coordinates: [ 0.533333333333333, 0.666666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 144 coordinates: [ 0.733333333333333, 0.666666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 145 coordinates: [ 0.933333333333333, 0.666666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 146 coordinates: [ 0.133333333333333, 0.866666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 147 coordinates: [ 0.333333333333333, 0.866666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 148 coordinates: [ 0.533333333333333, 0.866666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 149 coordinates: [ 0.733333333333333, 0.866666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: Cd # 150 coordinates: [ 0.933333333333333, 0.866666666666667, 0.833644453045968 ] mass: 112.411000 reduced_to: 76 - symbol: S # 151 coordinates: [ 0.066666666666667, 0.133333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 152 coordinates: [ 0.266666666666667, 0.133333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 153 coordinates: [ 0.466666666666667, 0.133333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 154 coordinates: [ 0.666666666666667, 0.133333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 155 coordinates: [ 0.866666666666667, 0.133333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 156 coordinates: [ 0.066666666666667, 0.333333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 157 coordinates: [ 0.266666666666667, 0.333333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 158 coordinates: [ 0.466666666666667, 0.333333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 159 coordinates: [ 0.666666666666667, 0.333333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 160 coordinates: [ 0.866666666666667, 0.333333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 161 coordinates: [ 0.066666666666667, 0.533333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 162 coordinates: [ 0.266666666666667, 0.533333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 163 coordinates: [ 0.466666666666667, 0.533333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 164 coordinates: [ 0.666666666666667, 0.533333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 165 coordinates: [ 0.866666666666667, 0.533333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 166 coordinates: [ 0.066666666666667, 0.733333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 167 coordinates: [ 0.266666666666667, 0.733333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 168 coordinates: [ 0.466666666666667, 0.733333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 169 coordinates: [ 0.666666666666667, 0.733333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 170 coordinates: [ 0.866666666666667, 0.733333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 171 coordinates: [ 0.066666666666667, 0.933333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 172 coordinates: [ 0.266666666666667, 0.933333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 173 coordinates: [ 0.466666666666667, 0.933333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 174 coordinates: [ 0.666666666666667, 0.933333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 175 coordinates: [ 0.866666666666667, 0.933333333333333, 0.125836542054998 ] mass: 32.065000 reduced_to: 151 - symbol: S # 176 coordinates: [ 0.066666666666667, 0.133333333333333, 0.459169875388331 ] mass: 32.065000 reduced_to: 151 - symbol: S # 177 coordinates: [ 0.266666666666667, 0.133333333333333, 0.459169875388331 ] mass: 32.065000 reduced_to: 151 - symbol: S # 178 coordinates: [ 0.466666666666667, 0.133333333333333, 0.459169875388331 ] mass: 32.065000 reduced_to: 151 - symbol: S # 179 coordinates: [ 0.666666666666667, 0.133333333333333, 0.459169875388331 ] mass: 32.065000 reduced_to: 151 - symbol: S # 180 coordinates: [ 0.866666666666667, 0.133333333333333, 0.459169875388331 ] mass: 32.065000 reduced_to: 151 - symbol: S # 181 coordinates: [ 0.066666666666667, 0.333333333333333, 0.459169875388331 ] mass: 32.065000 reduced_to: 151 - symbol: S # 182 coordinates: [ 0.266666666666667, 0.333333333333333, 0.459169875388331 ] mass: 32.065000 reduced_to: 151 - symbol: S # 183 coordinates: [ 0.466666666666667, 0.333333333333333, 0.459169875388331 ] mass: 32.065000 reduced_to: 151 - symbol: S # 184 coordinates: [ 0.666666666666667, 0.333333333333333, 0.459169875388331 ] mass: 32.065000 reduced_to: 151 - 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