# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a5d4bc1c-63db-4f5e-9d2d-77e1e24654d9/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

[Ab-initio phonon calculation for RbAuS / Cmcm (63) / materials id 9010](https://mdr.nims.go.jp/datasets/5d9790cd-6a46-43f9-8e97-0f85b4607515)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.297009280000000,    -4.063269550000000,     0.000000000000000 ] # a  - [     3.297009280000000,     4.063269550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.595500790000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.802295180000000,  0.197704820000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.197704820000000,  0.802295180000000,  0.250000000000000 ]    mass: 32.065000  - symbol: Rb # 3    coordinates: [  0.373971800000000,  0.626028200000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.626028200000000,  0.373971800000000,  0.250000000000000 ]    mass: 85.467800  - symbol: Au # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569  - symbol: Au # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569  reciprocal_lattice: # without 2pi  - [     0.151652591041539,    -0.123053613314923,     0.000000000000000 ] # a*  - [     0.151652591041539,     0.123053613314923,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.151618509623437 ] # c*unit_cell:  lattice:  - [     6.594018560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.126539100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.595500790000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.500000000000000,  0.697704820000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.500000000000000,  0.302295180000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.197704820000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.000000000000000,  0.802295180000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: Rb # 5    coordinates: [  0.500000000000000,  0.126028200000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.500000000000000,  0.873971800000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 7    coordinates: [  0.000000000000000,  0.626028200000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 8    coordinates: [  0.000000000000000,  0.373971800000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Au # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 9  - symbol: Au # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 10  - symbol: Au # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 9  - symbol: Au # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 10supercell:  lattice:  - [    19.782055679999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.253078200000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.191001580000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.166666666666667,  0.348852410000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.500000000000000,  0.348852410000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.833333333333333,  0.348852410000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.166666666666667,  0.848852410000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.500000000000000,  0.848852410000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.833333333333333,  0.848852410000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.166666666666667,  0.348852410000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.500000000000000,  0.348852410000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.833333333333333,  0.348852410000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.166666666666667,  0.848852410000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 11    coordinates: [  0.500000000000000,  0.848852410000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 12    coordinates: [  0.833333333333333,  0.848852410000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 13    coordinates: [  0.166666666666667,  0.151147590000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.500000000000000,  0.151147590000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.833333333333333,  0.151147590000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.166666666666667,  0.651147590000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.500000000000000,  0.651147590000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 18    coordinates: [  0.833333333333333,  0.651147590000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 19    coordinates: [  0.166666666666667,  0.151147590000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 20    coordinates: [  0.500000000000000,  0.151147590000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 21    coordinates: [  0.833333333333333,  0.151147590000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 22    coordinates: [  0.166666666666667,  0.651147590000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 23    coordinates: [  0.500000000000000,  0.651147590000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 24    coordinates: [  0.833333333333333,  0.651147590000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 25    coordinates: [  0.000000000000000,  0.098852410000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.333333333333333,  0.098852410000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 27    coordinates: [  0.666666666666667,  0.098852410000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 28    coordinates: [  0.000000000000000,  0.598852410000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 29    coordinates: [  0.333333333333333,  0.598852410000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 30    coordinates: [  0.666666666666667,  0.598852410000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 31    coordinates: [  0.000000000000000,  0.098852410000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 32    coordinates: [  0.333333333333333,  0.098852410000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 33    coordinates: [  0.666666666666667,  0.098852410000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 34    coordinates: [  0.000000000000000,  0.598852410000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 35    coordinates: [  0.333333333333333,  0.598852410000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 36    coordinates: [  0.666666666666667,  0.598852410000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.401147590000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 38    coordinates: [  0.333333333333333,  0.401147590000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 39    coordinates: [  0.666666666666667,  0.401147590000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 40    coordinates: [  0.000000000000000,  0.901147590000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 41    coordinates: [  0.333333333333333,  0.901147590000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 42    coordinates: [  0.666666666666667,  0.901147590000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 43    coordinates: [  0.000000000000000,  0.401147590000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 44    coordinates: [  0.333333333333333,  0.401147590000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 45    coordinates: [  0.666666666666667,  0.401147590000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 46    coordinates: [  0.000000000000000,  0.901147590000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 47    coordinates: [  0.333333333333333,  0.901147590000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 48    coordinates: [  0.666666666666667,  0.901147590000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: Rb # 49    coordinates: [  0.166666666666667,  0.063014100000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 50    coordinates: [  0.500000000000000,  0.063014100000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 51    coordinates: [  0.833333333333333,  0.063014100000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 52    coordinates: [  0.166666666666667,  0.563014100000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 53    coordinates: [  0.500000000000000,  0.563014100000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 54    coordinates: [  0.833333333333333,  0.563014100000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 55    coordinates: [  0.166666666666667,  0.063014100000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 56    coordinates: [  0.500000000000000,  0.063014100000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 57    coordinates: [  0.833333333333333,  0.063014100000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 58    coordinates: [  0.166666666666667,  0.563014100000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 59    coordinates: [  0.500000000000000,  0.563014100000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 60    coordinates: [  0.833333333333333,  0.563014100000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 61    coordinates: [  0.166666666666667,  0.436985900000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 62    coordinates: [  0.500000000000000,  0.436985900000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 63    coordinates: [  0.833333333333333,  0.436985900000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 64    coordinates: [  0.166666666666667,  0.936985900000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 65    coordinates: [  0.500000000000000,  0.936985900000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 66    coordinates: [  0.833333333333333,  0.936985900000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 67    coordinates: [  0.166666666666667,  0.436985900000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 68    coordinates: [  0.500000000000000,  0.436985900000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 69    coordinates: [  0.833333333333333,  0.436985900000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 70    coordinates: [  0.166666666666667,  0.936985900000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 71    coordinates: [  0.500000000000000,  0.936985900000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 72    coordinates: [  0.833333333333333,  0.936985900000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 73    coordinates: [  0.000000000000000,  0.313014100000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 74    coordinates: [  0.333333333333333,  0.313014100000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 75    coordinates: [  0.666666666666667,  0.313014100000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 76    coordinates: [  0.000000000000000,  0.813014100000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 77    coordinates: [  0.333333333333333,  0.813014100000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 78    coordinates: [  0.666666666666667,  0.813014100000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 79    coordinates: [  0.000000000000000,  0.313014100000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 80    coordinates: [  0.333333333333333,  0.313014100000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 81    coordinates: [  0.666666666666667,  0.313014100000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 82    coordinates: [  0.000000000000000,  0.813014100000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 83    coordinates: [  0.333333333333333,  0.813014100000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 84    coordinates: [  0.666666666666667,  0.813014100000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 85    coordinates: [  0.000000000000000,  0.186985900000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 86    coordinates: [  0.333333333333333,  0.186985900000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 87    coordinates: [  0.666666666666667,  0.186985900000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 88    coordinates: [  0.000000000000000,  0.686985900000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 89    coordinates: [  0.333333333333333,  0.686985900000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 90    coordinates: [  0.666666666666667,  0.686985900000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 91    coordinates: [  0.000000000000000,  0.186985900000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 92    coordinates: [  0.333333333333333,  0.186985900000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 93    coordinates: [  0.666666666666667,  0.186985900000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 94    coordinates: [  0.000000000000000,  0.686985900000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 95    coordinates: [  0.333333333333333,  0.686985900000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 96    coordinates: [  0.666666666666667,  0.686985900000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Au # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 98    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 99    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 100    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 101    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 102    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 103    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 104    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 105    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 106    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 107    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 108    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 110    coordinates: [  0.333333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 111    coordinates: [  0.666666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 112    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 113    coordinates: [  0.333333333333333,  0.500000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 114    coordinates: [  0.666666666666667,  0.500000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 115    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 116    coordinates: [  0.333333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 117    coordinates: [  0.666666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 118    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 119    coordinates: [  0.333333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 120    coordinates: [  0.666666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 121    coordinates: [  0.166666666666667,  0.250000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 122    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 123    coordinates: [  0.833333333333333,  0.250000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 124    coordinates: [  0.166666666666667,  0.750000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 125    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 126    coordinates: [  0.833333333333333,  0.750000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 127    coordinates: [  0.166666666666667,  0.250000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 128    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 129    coordinates: [  0.833333333333333,  0.250000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 130    coordinates: [  0.166666666666667,  0.750000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 131    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 132    coordinates: [  0.833333333333333,  0.750000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 133    coordinates: [  0.166666666666667,  0.250000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 134    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 135    coordinates: [  0.833333333333333,  0.250000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 136    coordinates: [  0.166666666666667,  0.750000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 137    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 138    coordinates: [  0.833333333333333,  0.750000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 139    coordinates: [  0.166666666666667,  0.250000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 140    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 141    coordinates: [  0.833333333333333,  0.250000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 142    coordinates: [  0.166666666666667,  0.750000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 143    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 144    coordinates: [  0.833333333333333,  0.750000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109born_effective_charge:- # 1 (S)  - [ -0.744574870000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.479627330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.826879720000000 ]- # 2 (S)  - [ -0.744574870000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.479627330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.826879720000000 ]- # 3 (Rb)  - [  1.363265150000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.340111220000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.209067000000000 ]- # 4 (Rb)  - [  1.363265150000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.340111220000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.209067000000000 ]- # 5 (Au)  - [ -0.618690280000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.139516110000000, -0.673393500000000 ]  - [  0.000000000000000, -1.183338120000000,  0.617812720000000 ]- # 6 (Au)  - [ -0.618690280000000, -0.000000000000000, -0.000000000000000 ]  - 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