# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4c728733-c1e9-4f10-9952-c17ac282980c/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 Cs2HgF4 / I4/mmm (139) / materials id 8963](https://mdr.nims.go.jp/datasets/3a270047-3223-4648-8278-caf38f024aa6)

## 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: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.323867980000000,     2.323867980000000,     7.157250230000000 ] # a  - [     2.323867980000000,    -2.323867980000000,     7.157250230000000 ] # b  - [     2.323867980000000,     2.323867980000000,    -7.157250230000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.843462530000000,  0.843462530000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.156537470000000,  0.156537470000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.500000000000000,  1.000000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: Cs # 5    coordinates: [  0.642174480000000,  0.642174480000000,  0.000000000000000 ]    mass: 132.905452  - symbol: Cs # 6    coordinates: [  0.357825520000000,  0.357825520000000,  0.000000000000000 ]    mass: 132.905452  - symbol: Hg # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.215158522043064,     0.069859231399263 ] # a*  - [     0.215158522043064,     0.000000000000000,     0.069859231399263 ] # b*  - [     0.215158522043064,     0.215158522043064,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.647735960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.647735960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.314500460000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.343462530000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.156537470000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.843462530000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.656537470000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: Cs # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.142174480000000 ]    mass: 132.905452    reduced_to: 9  - symbol: Cs # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.357825520000000 ]    mass: 132.905452    reduced_to: 10  - symbol: Cs # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.642174480000000 ]    mass: 132.905452    reduced_to: 9  - symbol: Cs # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.857825520000000 ]    mass: 132.905452    reduced_to: 10  - symbol: Hg # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 13  - symbol: Hg # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 13supercell:  lattice:  - [    13.943207880000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.943207880000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.314500460000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.166666666666667,  0.166666666666667,  0.343462530000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.166666666666667,  0.343462530000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.833333333333333,  0.166666666666667,  0.343462530000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.166666666666667,  0.500000000000000,  0.343462530000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.343462530000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.833333333333333,  0.500000000000000,  0.343462530000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.166666666666667,  0.833333333333333,  0.343462530000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.500000000000000,  0.833333333333333,  0.343462530000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.833333333333333,  0.833333333333333,  0.343462530000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.156537470000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.156537470000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.156537470000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.156537470000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.156537470000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.156537470000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.156537470000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.156537470000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.156537470000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 19    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 22    coordinates: [  0.166666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 23    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 24    coordinates: [  0.833333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 25    coordinates: [  0.166666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 26    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 27    coordinates: [  0.833333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 28    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 30    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 32    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 33    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 34    coordinates: [  0.000000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 35    coordinates: [  0.333333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 36    coordinates: [  0.666666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.843462530000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.843462530000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.843462530000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.843462530000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.843462530000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.843462530000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.843462530000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.843462530000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.843462530000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 46    coordinates: [  0.166666666666667,  0.166666666666667,  0.656537470000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 47    coordinates: [  0.500000000000000,  0.166666666666667,  0.656537470000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 48    coordinates: [  0.833333333333333,  0.166666666666667,  0.656537470000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 49    coordinates: [  0.166666666666667,  0.500000000000000,  0.656537470000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.656537470000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 51    coordinates: [  0.833333333333333,  0.500000000000000,  0.656537470000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 52    coordinates: [  0.166666666666667,  0.833333333333333,  0.656537470000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 53    coordinates: [  0.500000000000000,  0.833333333333333,  0.656537470000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 54    coordinates: [  0.833333333333333,  0.833333333333333,  0.656537470000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 55    coordinates: [  0.000000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 56    coordinates: [  0.333333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 57    coordinates: [  0.666666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 59    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 60    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 61    coordinates: [  0.000000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 62    coordinates: [  0.333333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 63    coordinates: [  0.666666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 64    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 65    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 66    coordinates: [  0.833333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 67    coordinates: [  0.166666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 68    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 69    coordinates: [  0.833333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 70    coordinates: [  0.166666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 71    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 72    coordinates: [  0.833333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: Cs # 73    coordinates: [  0.166666666666667,  0.166666666666667,  0.142174480000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 74    coordinates: [  0.500000000000000,  0.166666666666667,  0.142174480000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 75    coordinates: [  0.833333333333333,  0.166666666666667,  0.142174480000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 76    coordinates: [  0.166666666666667,  0.500000000000000,  0.142174480000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.142174480000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 78    coordinates: [  0.833333333333333,  0.500000000000000,  0.142174480000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 79    coordinates: [  0.166666666666667,  0.833333333333333,  0.142174480000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 80    coordinates: [  0.500000000000000,  0.833333333333333,  0.142174480000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 81    coordinates: [  0.833333333333333,  0.833333333333333,  0.142174480000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.357825520000000 ]    mass: 132.905452    reduced_to: 82  - symbol: Cs # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.357825520000000 ]    mass: 132.905452    reduced_to: 82  - symbol: Cs # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.357825520000000 ]    mass: 132.905452    reduced_to: 82  - symbol: Cs # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.357825520000000 ]    mass: 132.905452    reduced_to: 82  - symbol: Cs # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.357825520000000 ]    mass: 132.905452    reduced_to: 82  - symbol: Cs # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.357825520000000 ]    mass: 132.905452    reduced_to: 82  - symbol: Cs # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.357825520000000 ]    mass: 132.905452    reduced_to: 82  - symbol: Cs # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.357825520000000 ]    mass: 132.905452    reduced_to: 82  - symbol: Cs # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.357825520000000 ]    mass: 132.905452    reduced_to: 82  - symbol: Cs # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.642174480000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.642174480000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.642174480000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.642174480000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.642174480000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.642174480000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.642174480000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.642174480000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.642174480000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 100    coordinates: [  0.166666666666667,  0.166666666666667,  0.857825520000000 ]    mass: 132.905452    reduced_to: 82  - symbol: Cs # 101    coordinates: [  0.500000000000000,  0.166666666666667,  0.857825520000000 ]    mass: 132.905452    reduced_to: 82  - symbol: Cs # 102    coordinates: [  0.833333333333333,  0.166666666666667,  0.857825520000000 ]    mass: 132.905452    reduced_to: 82  - symbol: Cs # 103    coordinates: [  0.166666666666667,  0.500000000000000,  0.857825520000000 ]    mass: 132.905452    reduced_to: 82  - symbol: Cs # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.857825520000000 ]    mass: 132.905452    reduced_to: 82  - symbol: Cs # 105    coordinates: [  0.833333333333333,  0.500000000000000,  0.857825520000000 ]    mass: 132.905452    reduced_to: 82  - symbol: Cs # 106    coordinates: [  0.166666666666667,  0.833333333333333,  0.857825520000000 ]    mass: 132.905452    reduced_to: 82  - symbol: Cs # 107    coordinates: [  0.500000000000000,  0.833333333333333,  0.857825520000000 ]    mass: 132.905452    reduced_to: 82  - symbol: Cs # 108    coordinates: [  0.833333333333333,  0.833333333333333,  0.857825520000000 ]    mass: 132.905452    reduced_to: 82  - symbol: Hg # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 110    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 111    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 112    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 113    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 114    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 115    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 116    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 117    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 118    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 119    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 120    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 121    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 122    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 123    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 124    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 125    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 126    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109born_effective_charge:- # 1 (F)  - [ -1.009100920000000, -0.000000000000000, -0.000000000000000 ]  - 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