# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/30595879-c698-40a7-9e5a-891e7c7d2085/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 KAuS / Cmcm (63) / materials id 7077](https://mdr.nims.go.jp/datasets/c05c6ec0-dbdb-4027-b4e9-18cf2d85fbbf)

## 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:  - [     3.145188275000000,    -3.932371145000000,     0.000000000000000 ] # a  - [     3.145188275000000,     3.932371145000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.558364790000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.294599030000000,  0.705400970000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.705400970000000,  0.294599030000000,  0.750000000000000 ]    mass: 32.065000  - symbol: K  # 3    coordinates: [  0.872668180000000,  0.127331820000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.127331820000000,  0.872668180000000,  0.750000000000000 ]    mass: 39.098300  - symbol: Au # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569  - symbol: Au # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569  reciprocal_lattice: # without 2pi  - [     0.158972995026824,    -0.127149747967139,     0.000000000000000 ] # a*  - [     0.158972995026824,     0.127149747967139,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.152477032312196 ] # c*unit_cell:  lattice:  - [     6.290376550000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.864742290000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.558364790000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.705400970000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.000000000000000,  0.294599030000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.500000000000000,  0.205400970000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.500000000000000,  0.794599030000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.127331820000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.872668180000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.627331820000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.372668180000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: Au # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 9  - symbol: Au # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 10  - symbol: Au # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 9  - symbol: Au # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 10supercell:  lattice:  - [    18.871129650000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.729484579999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.116729579999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.352700485000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.333333333333333,  0.352700485000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.666666666666667,  0.352700485000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.000000000000000,  0.852700485000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.333333333333333,  0.852700485000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.666666666666667,  0.852700485000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.000000000000000,  0.352700485000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.333333333333333,  0.352700485000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.666666666666667,  0.352700485000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.000000000000000,  0.852700485000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 11    coordinates: [  0.333333333333333,  0.852700485000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 12    coordinates: [  0.666666666666667,  0.852700485000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.147299515000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.333333333333333,  0.147299515000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.666666666666667,  0.147299515000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.000000000000000,  0.647299515000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.333333333333333,  0.647299515000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 18    coordinates: [  0.666666666666667,  0.647299515000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 19    coordinates: [  0.000000000000000,  0.147299515000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 20    coordinates: [  0.333333333333333,  0.147299515000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 21    coordinates: [  0.666666666666667,  0.147299515000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 22    coordinates: [  0.000000000000000,  0.647299515000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 23    coordinates: [  0.333333333333333,  0.647299515000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 24    coordinates: [  0.666666666666667,  0.647299515000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 25    coordinates: [  0.166666666666667,  0.102700485000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.500000000000000,  0.102700485000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 27    coordinates: [  0.833333333333333,  0.102700485000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 28    coordinates: [  0.166666666666667,  0.602700485000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 29    coordinates: [  0.500000000000000,  0.602700485000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 30    coordinates: [  0.833333333333333,  0.602700485000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 31    coordinates: [  0.166666666666667,  0.102700485000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 32    coordinates: [  0.500000000000000,  0.102700485000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 33    coordinates: [  0.833333333333333,  0.102700485000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 34    coordinates: [  0.166666666666667,  0.602700485000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 35    coordinates: [  0.500000000000000,  0.602700485000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 36    coordinates: [  0.833333333333333,  0.602700485000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 37    coordinates: [  0.166666666666667,  0.397299515000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 38    coordinates: [  0.500000000000000,  0.397299515000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 39    coordinates: [  0.833333333333333,  0.397299515000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 40    coordinates: [  0.166666666666667,  0.897299515000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 41    coordinates: [  0.500000000000000,  0.897299515000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 42    coordinates: [  0.833333333333333,  0.897299515000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 43    coordinates: [  0.166666666666667,  0.397299515000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 44    coordinates: [  0.500000000000000,  0.397299515000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 45    coordinates: [  0.833333333333333,  0.397299515000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 46    coordinates: [  0.166666666666667,  0.897299515000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 47    coordinates: [  0.500000000000000,  0.897299515000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 48    coordinates: [  0.833333333333333,  0.897299515000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: K  # 49    coordinates: [  0.000000000000000,  0.063665910000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 50    coordinates: [  0.333333333333333,  0.063665910000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 51    coordinates: [  0.666666666666667,  0.063665910000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 52    coordinates: [  0.000000000000000,  0.563665910000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 53    coordinates: [  0.333333333333333,  0.563665910000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 54    coordinates: [  0.666666666666667,  0.563665910000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 55    coordinates: [  0.000000000000000,  0.063665910000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 56    coordinates: [  0.333333333333333,  0.063665910000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 57    coordinates: [  0.666666666666667,  0.063665910000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 58    coordinates: [  0.000000000000000,  0.563665910000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 59    coordinates: [  0.333333333333333,  0.563665910000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 60    coordinates: [  0.666666666666667,  0.563665910000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 61    coordinates: [  0.000000000000000,  0.436334090000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 62    coordinates: [  0.333333333333333,  0.436334090000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 63    coordinates: [  0.666666666666667,  0.436334090000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 64    coordinates: [  0.000000000000000,  0.936334090000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 65    coordinates: [  0.333333333333333,  0.936334090000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 66    coordinates: [  0.666666666666667,  0.936334090000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 67    coordinates: [  0.000000000000000,  0.436334090000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 68    coordinates: [  0.333333333333333,  0.436334090000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 69    coordinates: [  0.666666666666667,  0.436334090000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 70    coordinates: [  0.000000000000000,  0.936334090000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 71    coordinates: [  0.333333333333333,  0.936334090000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 72    coordinates: [  0.666666666666667,  0.936334090000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 73    coordinates: [  0.166666666666667,  0.313665910000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 74    coordinates: [  0.500000000000000,  0.313665910000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 75    coordinates: [  0.833333333333333,  0.313665910000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 76    coordinates: [  0.166666666666667,  0.813665910000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 77    coordinates: [  0.500000000000000,  0.813665910000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 78    coordinates: [  0.833333333333333,  0.813665910000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 79    coordinates: [  0.166666666666667,  0.313665910000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 80    coordinates: [  0.500000000000000,  0.313665910000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 81    coordinates: [  0.833333333333333,  0.313665910000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 82    coordinates: [  0.166666666666667,  0.813665910000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 83    coordinates: [  0.500000000000000,  0.813665910000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 84    coordinates: [  0.833333333333333,  0.813665910000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 85    coordinates: [  0.166666666666667,  0.186334090000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 86    coordinates: [  0.500000000000000,  0.186334090000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 87    coordinates: [  0.833333333333333,  0.186334090000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 88    coordinates: [  0.166666666666667,  0.686334090000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 89    coordinates: [  0.500000000000000,  0.686334090000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 90    coordinates: [  0.833333333333333,  0.686334090000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 91    coordinates: [  0.166666666666667,  0.186334090000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 92    coordinates: [  0.500000000000000,  0.186334090000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 93    coordinates: [  0.833333333333333,  0.186334090000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 94    coordinates: [  0.166666666666667,  0.686334090000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 95    coordinates: [  0.500000000000000,  0.686334090000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 96    coordinates: [  0.833333333333333,  0.686334090000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: Au # 97    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 99    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 100    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 101    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 102    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 103    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 104    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 105    coordinates: [  0.833333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 106    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 107    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 108    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 109    coordinates: [  0.166666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 110    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 111    coordinates: [  0.833333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 112    coordinates: [  0.166666666666667,  0.500000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 113    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 114    coordinates: [  0.833333333333333,  0.500000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 115    coordinates: [  0.166666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 116    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 117    coordinates: [  0.833333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 118    coordinates: [  0.166666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 119    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 120    coordinates: [  0.833333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 121    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 122    coordinates: [  0.333333333333333,  0.250000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 123    coordinates: [  0.666666666666667,  0.250000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 124    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 125    coordinates: [  0.333333333333333,  0.750000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 126    coordinates: [  0.666666666666667,  0.750000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 127    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 128    coordinates: [  0.333333333333333,  0.250000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 129    coordinates: [  0.666666666666667,  0.250000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 130    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 131    coordinates: [  0.333333333333333,  0.750000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 132    coordinates: [  0.666666666666667,  0.750000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 97  - symbol: Au # 133    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 134    coordinates: [  0.333333333333333,  0.250000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 135    coordinates: [  0.666666666666667,  0.250000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 136    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 137    coordinates: [  0.333333333333333,  0.750000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 138    coordinates: [  0.666666666666667,  0.750000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 139    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 140    coordinates: [  0.333333333333333,  0.250000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 141    coordinates: [  0.666666666666667,  0.250000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 142    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 143    coordinates: [  0.333333333333333,  0.750000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109  - symbol: Au # 144    coordinates: [  0.666666666666667,  0.750000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 109born_effective_charge:- # 1 (S)  - [ -0.723690610000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.555598870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.815501080000000 ]- # 2 (S)  - [ -0.723690610000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.555598870000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.815501080000000 ]- # 3 (K)  - [  1.329341830000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.337631390000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.202829160000000 ]- # 4 (K)  - [  1.329341830000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.337631390000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.202829160000000 ]- # 5 (Au)  - [ -0.605651220000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  0.217967480000000,  0.626488070000000 ]  - [  0.000000000000000,  1.171582920000000,  0.612671920000000 ]- # 6 (Au)  - [ -0.605651220000000, -0.000000000000000,  0.000000000000000 ]  - 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