# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/931d0aea-c4f9-44a0-956f-5ad467ef9b63/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 K2MgCl4 / I4/mmm (139) / materials id 27207](https://mdr.nims.go.jp/datasets/81ac5f29-2363-4949-88c0-70c299de1058)

## 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:  - [    -2.464188170000000,     2.464188170000000,     7.775650180000000 ] # a  - [     2.464188170000000,    -2.464188170000000,     7.775650180000000 ] # b  - [     2.464188170000000,     2.464188170000000,    -7.775650180000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Cl # 2    coordinates: [  0.159718930000000,  0.159718930000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.840281070000000,  0.840281070000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.500000000000000,  1.000000000000000,  0.500000000000000 ]    mass: 35.453000  - symbol: K  # 6    coordinates: [  0.358322250000000,  0.358322250000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.641677750000000,  0.641677750000000,  0.000000000000000 ]    mass: 39.098300  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.202906582414118,     0.064303304344383 ] # a*  - [     0.202906582414118,     0.000000000000000,     0.064303304344383 ] # b*  - [     0.202906582414118,     0.202906582414118,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.928376340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.928376340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.551300360000001 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.159718930000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.340281070000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.659718930000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.840281070000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: K  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.358322250000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.141677750000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.858322250000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.641677750000000 ]    mass: 39.098300    reduced_to: 12supercell:  lattice:  - [    14.785129019999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.785129019999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.551300360000001 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 10    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 11    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 12    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 13    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 15    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 16    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 17    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 18    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Cl # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.159718930000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.159718930000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.159718930000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.159718930000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.159718930000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.159718930000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.159718930000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.159718930000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.159718930000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 28    coordinates: [  0.166666666666667,  0.166666666666667,  0.340281070000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.500000000000000,  0.166666666666667,  0.340281070000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 30    coordinates: [  0.833333333333333,  0.166666666666667,  0.340281070000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 31    coordinates: [  0.166666666666667,  0.500000000000000,  0.340281070000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.340281070000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 33    coordinates: [  0.833333333333333,  0.500000000000000,  0.340281070000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 34    coordinates: [  0.166666666666667,  0.833333333333333,  0.340281070000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 35    coordinates: [  0.500000000000000,  0.833333333333333,  0.340281070000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 36    coordinates: [  0.833333333333333,  0.833333333333333,  0.340281070000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 37    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 40    coordinates: [  0.166666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 41    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 42    coordinates: [  0.833333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 43    coordinates: [  0.166666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 44    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 45    coordinates: [  0.833333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 46    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 47    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 48    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 50    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 51    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 52    coordinates: [  0.000000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 53    coordinates: [  0.333333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 54    coordinates: [  0.666666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 55    coordinates: [  0.166666666666667,  0.166666666666667,  0.659718930000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 56    coordinates: [  0.500000000000000,  0.166666666666667,  0.659718930000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 57    coordinates: [  0.833333333333333,  0.166666666666667,  0.659718930000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 58    coordinates: [  0.166666666666667,  0.500000000000000,  0.659718930000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.659718930000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 60    coordinates: [  0.833333333333333,  0.500000000000000,  0.659718930000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 61    coordinates: [  0.166666666666667,  0.833333333333333,  0.659718930000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 62    coordinates: [  0.500000000000000,  0.833333333333333,  0.659718930000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 63    coordinates: [  0.833333333333333,  0.833333333333333,  0.659718930000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.840281070000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.840281070000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.840281070000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.840281070000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.840281070000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.840281070000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.840281070000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.840281070000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.840281070000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 73    coordinates: [  0.000000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 74    coordinates: [  0.333333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 75    coordinates: [  0.666666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 76    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 77    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 78    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 79    coordinates: [  0.000000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 80    coordinates: [  0.333333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 81    coordinates: [  0.666666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 82    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 83    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 84    coordinates: [  0.833333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 85    coordinates: [  0.166666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 86    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 87    coordinates: [  0.833333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 88    coordinates: [  0.166666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 89    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 90    coordinates: [  0.833333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: K  # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.358322250000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.358322250000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.358322250000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.358322250000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.358322250000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.358322250000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.358322250000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.358322250000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.358322250000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 100    coordinates: [  0.166666666666667,  0.166666666666667,  0.141677750000000 ]    mass: 39.098300    reduced_to: 100  - symbol: K  # 101    coordinates: [  0.500000000000000,  0.166666666666667,  0.141677750000000 ]    mass: 39.098300    reduced_to: 100  - symbol: K  # 102    coordinates: [  0.833333333333333,  0.166666666666667,  0.141677750000000 ]    mass: 39.098300    reduced_to: 100  - symbol: K  # 103    coordinates: [  0.166666666666667,  0.500000000000000,  0.141677750000000 ]    mass: 39.098300    reduced_to: 100  - symbol: K  # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.141677750000000 ]    mass: 39.098300    reduced_to: 100  - symbol: K  # 105    coordinates: [  0.833333333333333,  0.500000000000000,  0.141677750000000 ]    mass: 39.098300    reduced_to: 100  - symbol: K  # 106    coordinates: [  0.166666666666667,  0.833333333333333,  0.141677750000000 ]    mass: 39.098300    reduced_to: 100  - symbol: K  # 107    coordinates: [  0.500000000000000,  0.833333333333333,  0.141677750000000 ]    mass: 39.098300    reduced_to: 100  - symbol: K  # 108    coordinates: [  0.833333333333333,  0.833333333333333,  0.141677750000000 ]    mass: 39.098300    reduced_to: 100  - symbol: K  # 109    coordinates: [  0.166666666666667,  0.166666666666667,  0.858322250000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 110    coordinates: [  0.500000000000000,  0.166666666666667,  0.858322250000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 111    coordinates: [  0.833333333333333,  0.166666666666667,  0.858322250000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 112    coordinates: [  0.166666666666667,  0.500000000000000,  0.858322250000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 113    coordinates: [  0.500000000000000,  0.500000000000000,  0.858322250000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 114    coordinates: [  0.833333333333333,  0.500000000000000,  0.858322250000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 115    coordinates: [  0.166666666666667,  0.833333333333333,  0.858322250000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 116    coordinates: [  0.500000000000000,  0.833333333333333,  0.858322250000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 117    coordinates: [  0.833333333333333,  0.833333333333333,  0.858322250000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 118    coordinates: [  0.000000000000000,  0.000000000000000,  0.641677750000000 ]    mass: 39.098300    reduced_to: 100  - symbol: K  # 119    coordinates: [  0.333333333333333,  0.000000000000000,  0.641677750000000 ]    mass: 39.098300    reduced_to: 100  - symbol: K  # 120    coordinates: [  0.666666666666667,  0.000000000000000,  0.641677750000000 ]    mass: 39.098300    reduced_to: 100  - symbol: K  # 121    coordinates: [  0.000000000000000,  0.333333333333333,  0.641677750000000 ]    mass: 39.098300    reduced_to: 100  - symbol: K  # 122    coordinates: [  0.333333333333333,  0.333333333333333,  0.641677750000000 ]    mass: 39.098300    reduced_to: 100  - symbol: K  # 123    coordinates: [  0.666666666666667,  0.333333333333333,  0.641677750000000 ]    mass: 39.098300    reduced_to: 100  - symbol: K  # 124    coordinates: [  0.000000000000000,  0.666666666666667,  0.641677750000000 ]    mass: 39.098300    reduced_to: 100  - symbol: K  # 125    coordinates: [  0.333333333333333,  0.666666666666667,  0.641677750000000 ]    mass: 39.098300    reduced_to: 100  - symbol: K  # 126    coordinates: [  0.666666666666667,  0.666666666666667,  0.641677750000000 ]    mass: 39.098300    reduced_to: 100born_effective_charge:- # 1 (Mg)  - [  2.255723960000000, -0.000000000000000, -0.000000000000000 ]  - 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