# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4cbb47f8-16d0-48bf-9e94-436d818db0dc/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 Ag2S / C2/m (12) / materials id 32884](https://mdr.nims.go.jp/datasets/0316432d-153b-471b-81ce-64349ff649e1)

## 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: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.422581275000000,    -2.353860900000000,     0.023871030000000 ] # a  - [     3.422581275000000,     2.353860900000000,     0.023871030000000 ] # b  - [    -0.049769100000000,     0.000000000000000,     6.960430010000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 2    coordinates: [  0.373070600000000,  0.373070600000000,  0.750034290000000 ]    mass: 107.868200  - symbol: Ag # 3    coordinates: [  0.626929400000000,  0.626929400000000,  0.249965710000000 ]    mass: 107.868200  - symbol: Ag # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: S  # 5    coordinates: [  0.242101850000000,  0.242101850000000,  0.250035640000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.757898150000000,  0.757898150000000,  0.749964360000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.146081283677840,    -0.212416969923754,     0.001044523686762 ] # a*  - [     0.146081283677840,     0.212416969923754,     0.001044523686762 ] # b*  - [    -0.001001981400604,     0.000000000000000,     0.143662120134942 ] # c*unit_cell:  lattice:  - [     6.845162550000000,     0.000000000000000,     0.047742060000000 ] # a  - [     0.000000000000000,     4.707721800000000,     0.000000000000000 ] # b  - [    -0.049769100000000,     0.000000000000000,     6.960430010000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.373070600000000,  0.000000000000000,  0.750034290000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.626929400000000,  0.000000000000000,  0.249965710000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 4  - symbol: Ag # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 6    coordinates: [  0.873070600000000,  0.500000000000000,  0.750034290000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 7    coordinates: [  0.126929400000000,  0.500000000000000,  0.249965710000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 4  - symbol: S  # 9    coordinates: [  0.242101850000000,  0.000000000000000,  0.250035640000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.757898150000000,  0.000000000000000,  0.749964360000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.742101850000000,  0.500000000000000,  0.250035640000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.257898150000000,  0.500000000000000,  0.749964360000000 ]    mass: 32.065000    reduced_to: 10supercell:  lattice:  - [    13.690325100000001,     0.000000000000000,     0.095484120000000 ] # a  - [     0.000000000000000,    14.123165400000000,     0.000000000000000 ] # b  - [    -0.099538200000000,     0.000000000000000,    13.920860019999999 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 3    coordinates: [  0.000000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 4    coordinates: [  0.500000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 5    coordinates: [  0.000000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 6    coordinates: [  0.500000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 9    coordinates: [  0.000000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 10    coordinates: [  0.500000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 11    coordinates: [  0.000000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 12    coordinates: [  0.500000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 13    coordinates: [  0.186535300000000,  0.000000000000000,  0.375017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 14    coordinates: [  0.686535300000000,  0.000000000000000,  0.375017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 15    coordinates: [  0.186535300000000,  0.333333333333333,  0.375017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 16    coordinates: [  0.686535300000000,  0.333333333333333,  0.375017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 17    coordinates: [  0.186535300000000,  0.666666666666667,  0.375017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 18    coordinates: [  0.686535300000000,  0.666666666666667,  0.375017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 19    coordinates: [  0.186535300000000,  0.000000000000000,  0.875017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 20    coordinates: [  0.686535300000000,  0.000000000000000,  0.875017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 21    coordinates: [  0.186535300000000,  0.333333333333333,  0.875017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 22    coordinates: [  0.686535300000000,  0.333333333333333,  0.875017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 23    coordinates: [  0.186535300000000,  0.666666666666667,  0.875017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 24    coordinates: [  0.686535300000000,  0.666666666666667,  0.875017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 25    coordinates: [  0.313464700000000,  0.000000000000000,  0.124982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 26    coordinates: [  0.813464700000000,  0.000000000000000,  0.124982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 27    coordinates: [  0.313464700000000,  0.333333333333333,  0.124982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 28    coordinates: [  0.813464700000000,  0.333333333333333,  0.124982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 29    coordinates: [  0.313464700000000,  0.666666666666667,  0.124982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 30    coordinates: [  0.813464700000000,  0.666666666666667,  0.124982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 31    coordinates: [  0.313464700000000,  0.000000000000000,  0.624982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 32    coordinates: [  0.813464700000000,  0.000000000000000,  0.624982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 33    coordinates: [  0.313464700000000,  0.333333333333333,  0.624982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 34    coordinates: [  0.813464700000000,  0.333333333333333,  0.624982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 35    coordinates: [  0.313464700000000,  0.666666666666667,  0.624982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 36    coordinates: [  0.813464700000000,  0.666666666666667,  0.624982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 39    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 40    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 41    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 42    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 44    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 45    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 46    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 47    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 48    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 49    coordinates: [  0.250000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 50    coordinates: [  0.750000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 51    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 52    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 53    coordinates: [  0.250000000000000,  0.833333333333333,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 54    coordinates: [  0.750000000000000,  0.833333333333333,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 55    coordinates: [  0.250000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 56    coordinates: [  0.750000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 57    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 58    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 59    coordinates: [  0.250000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 60    coordinates: [  0.750000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 61    coordinates: [  0.436535300000000,  0.166666666666667,  0.375017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 62    coordinates: [  0.936535300000000,  0.166666666666667,  0.375017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 63    coordinates: [  0.436535300000000,  0.500000000000000,  0.375017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 64    coordinates: [  0.936535300000000,  0.500000000000000,  0.375017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 65    coordinates: [  0.436535300000000,  0.833333333333333,  0.375017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 66    coordinates: [  0.936535300000000,  0.833333333333333,  0.375017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 67    coordinates: [  0.436535300000000,  0.166666666666667,  0.875017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 68    coordinates: [  0.936535300000000,  0.166666666666667,  0.875017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 69    coordinates: [  0.436535300000000,  0.500000000000000,  0.875017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 70    coordinates: [  0.936535300000000,  0.500000000000000,  0.875017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 71    coordinates: [  0.436535300000000,  0.833333333333333,  0.875017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 72    coordinates: [  0.936535300000000,  0.833333333333333,  0.875017145000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 73    coordinates: [  0.063464700000000,  0.166666666666667,  0.124982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 74    coordinates: [  0.563464700000000,  0.166666666666667,  0.124982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 75    coordinates: [  0.063464700000000,  0.500000000000000,  0.124982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 76    coordinates: [  0.563464700000000,  0.500000000000000,  0.124982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 77    coordinates: [  0.063464700000000,  0.833333333333333,  0.124982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 78    coordinates: [  0.563464700000000,  0.833333333333333,  0.124982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 79    coordinates: [  0.063464700000000,  0.166666666666667,  0.624982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 80    coordinates: [  0.563464700000000,  0.166666666666667,  0.624982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 81    coordinates: [  0.063464700000000,  0.500000000000000,  0.624982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 82    coordinates: [  0.563464700000000,  0.500000000000000,  0.624982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 83    coordinates: [  0.063464700000000,  0.833333333333333,  0.624982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 84    coordinates: [  0.563464700000000,  0.833333333333333,  0.624982855000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 85    coordinates: [  0.250000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 86    coordinates: [  0.750000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 87    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 88    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 89    coordinates: [  0.250000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 90    coordinates: [  0.750000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 91    coordinates: [  0.250000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 92    coordinates: [  0.750000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 93    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 94    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 95    coordinates: [  0.250000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 96    coordinates: [  0.750000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: S  # 97    coordinates: [  0.121050925000000,  0.000000000000000,  0.125017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 98    coordinates: [  0.621050925000000,  0.000000000000000,  0.125017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 99    coordinates: [  0.121050925000000,  0.333333333333333,  0.125017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 100    coordinates: [  0.621050925000000,  0.333333333333333,  0.125017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 101    coordinates: [  0.121050925000000,  0.666666666666667,  0.125017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 102    coordinates: [  0.621050925000000,  0.666666666666667,  0.125017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 103    coordinates: [  0.121050925000000,  0.000000000000000,  0.625017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 104    coordinates: [  0.621050925000000,  0.000000000000000,  0.625017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 105    coordinates: [  0.121050925000000,  0.333333333333333,  0.625017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 106    coordinates: [  0.621050925000000,  0.333333333333333,  0.625017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 107    coordinates: [  0.121050925000000,  0.666666666666667,  0.625017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 108    coordinates: [  0.621050925000000,  0.666666666666667,  0.625017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 109    coordinates: [  0.378949075000000,  0.000000000000000,  0.374982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 110    coordinates: [  0.878949075000000,  0.000000000000000,  0.374982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 111    coordinates: [  0.378949075000000,  0.333333333333333,  0.374982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 112    coordinates: [  0.878949075000000,  0.333333333333333,  0.374982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 113    coordinates: [  0.378949075000000,  0.666666666666667,  0.374982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 114    coordinates: [  0.878949075000000,  0.666666666666667,  0.374982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 115    coordinates: [  0.378949075000000,  0.000000000000000,  0.874982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 116    coordinates: [  0.878949075000000,  0.000000000000000,  0.874982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 117    coordinates: [  0.378949075000000,  0.333333333333333,  0.874982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 118    coordinates: [  0.878949075000000,  0.333333333333333,  0.874982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 119    coordinates: [  0.378949075000000,  0.666666666666667,  0.874982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 120    coordinates: [  0.878949075000000,  0.666666666666667,  0.874982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 121    coordinates: [  0.371050925000000,  0.166666666666667,  0.125017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 122    coordinates: [  0.871050925000000,  0.166666666666667,  0.125017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 123    coordinates: [  0.371050925000000,  0.500000000000000,  0.125017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 124    coordinates: [  0.871050925000000,  0.500000000000000,  0.125017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 125    coordinates: [  0.371050925000000,  0.833333333333333,  0.125017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 126    coordinates: [  0.871050925000000,  0.833333333333333,  0.125017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 127    coordinates: [  0.371050925000000,  0.166666666666667,  0.625017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 128    coordinates: [  0.871050925000000,  0.166666666666667,  0.625017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 129    coordinates: [  0.371050925000000,  0.500000000000000,  0.625017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 130    coordinates: [  0.871050925000000,  0.500000000000000,  0.625017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 131    coordinates: [  0.371050925000000,  0.833333333333333,  0.625017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 132    coordinates: [  0.871050925000000,  0.833333333333333,  0.625017820000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 133    coordinates: [  0.128949075000000,  0.166666666666667,  0.374982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 134    coordinates: [  0.628949075000000,  0.166666666666667,  0.374982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 135    coordinates: [  0.128949075000000,  0.500000000000000,  0.374982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 136    coordinates: [  0.628949075000000,  0.500000000000000,  0.374982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 137    coordinates: [  0.128949075000000,  0.833333333333333,  0.374982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 138    coordinates: [  0.628949075000000,  0.833333333333333,  0.374982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 139    coordinates: [  0.128949075000000,  0.166666666666667,  0.874982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 140    coordinates: [  0.628949075000000,  0.166666666666667,  0.874982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 141    coordinates: [  0.128949075000000,  0.500000000000000,  0.874982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 142    coordinates: [  0.628949075000000,  0.500000000000000,  0.874982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 143    coordinates: [  0.128949075000000,  0.833333333333333,  0.874982180000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 144    coordinates: [  0.628949075000000,  0.833333333333333,  0.874982180000000 ]    mass: 32.065000    reduced_to: 109born_effective_charge:- # 1 (Ag)  - [  0.890868540000000,  0.000000000000000, -0.062227080000000 ]  - [ -0.000000000000000,  1.129086230000000, -0.000000000000000 ]  - [ -0.314191890000000,  0.000000000000000,  1.100347340000000 ]- # 2 (Ag)  - [  1.032319650000000,  0.000000000000000,  0.002766160000000 ]  - [ -0.000000000000000,  1.574775390000000,  0.000000000000000 ]  - [  0.002650940000000, -0.000000000000000,  0.652131470000000 ]- # 3 (Ag)  - [  1.032319650000000,  0.000000000000000,  0.002766160000000 ]  - [ -0.000000000000000,  1.574775390000000,  0.000000000000000 ]  - [  0.002650940000000, -0.000000000000000,  0.652131470000000 ]- # 4 (Ag)  - [  0.885354030000000,  0.000000000000000,  0.059081970000000 ]  - [ -0.000000000000000,  1.128821380000000,  0.000000000000000 ]  - [  0.311335740000000, -0.000000000000000,  1.105512120000000 ]- # 5 (S)  - [ -1.920430930000000, -0.000000000000000, -0.001193610000000 ]  - [  0.000000000000000, -2.703729200000000, -0.000000000000000 ]  - [ -0.001222870000000,  0.000000000000000, -1.755061200000000 ]- # 6 (S)  - [ -1.920430930000000, -0.000000000000000, -0.001193610000000 ]  - 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