# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/834aec69-e2fb-49e2-ab5f-890701586e92/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 K4CdCl6 / R-3c (167) / materials id 23392](https://mdr.nims.go.jp/datasets/73c8cbce-2c37-4606-aa20-01f6f3b8c8b8)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.026115340000006,     3.479179313333330,     4.974298276666661 ] # a  - [    -6.026115339999993,     3.479179313333330,     4.974298276666661 ] # b  - [     0.000000000000006,    -6.958358626666670,     4.974298276666661 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.569905990000000,  0.441888910000001,  0.794312510000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.441888920000000,  0.794312500000001,  0.569905990000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.794312510000000,  0.569905980000001,  0.441888920000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.705687490000000,  0.058111090000001,  0.930094010000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.058111080000000,  0.930094020000001,  0.705687490000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.930094010000000,  0.705687500000000,  0.058111080000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.430094010000000,  0.558111080000000,  0.205687490000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.558111080000000,  0.205687490000000,  0.430094010000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.205687490000000,  0.430094010000000,  0.558111080000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.294312510000000,  0.941888920000000,  0.069906000000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.069906000000000,  0.294312510000000,  0.941888920000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.941888920000000,  0.069906000000000,  0.294312510000000 ]    mass: 35.453000  - symbol: K  # 13    coordinates: [  0.250000000000000,  0.250000010000003,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.750000000000000,  0.750000010000001,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.128367800000000,  0.750000000000000,  0.371632190000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.750000000000000,  0.371632190000000,  0.128367800000000 ]    mass: 39.098300  - symbol: K  # 17    coordinates: [  0.371632190000000,  0.128367800000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.871632190000000,  0.250000000000001,  0.628367810000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.250000000000000,  0.628367810000001,  0.871632190000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.628367810000000,  0.871632190000001,  0.250000000000000 ]    mass: 39.098300  - symbol: Cd # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000  - symbol: Cd # 22    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [     0.082972192165177,     0.047904017487097,     0.067011126955721 ] # a*  - [    -0.082972192165177,     0.047904017487097,     0.067011126955721 ] # b*  - [    -0.000000000000000,    -0.095808034974194,     0.067011126955721 ] # c*unit_cell:  lattice:  - [    12.052230679999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.026115340000000,    10.437537940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.922894830000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.301203520000000,  0.474389960000000,  0.268702470000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.173186450000000,  0.698796480000000,  0.268702470000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.525610040000000,  0.826813550000000,  0.268702470000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.474389960000000,  0.301203520000000,  0.231297530000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.826813550000000,  0.525610040000000,  0.231297530000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.698796480000000,  0.173186450000000,  0.231297530000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.365463150000000,  0.858943370000000,  0.064630860000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.493480220000000,  0.634536850000000,  0.064630860000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.141056630000000,  0.506519780000000,  0.064630860000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.192276700000000,  0.032129810000000,  0.102035810000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.967870190000000,  0.160146890000000,  0.102035810000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.839853110000000,  0.807723300000000,  0.102035810000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.967870190000000,  0.807723300000000,  0.602035810000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 14    coordinates: [  0.839853110000000,  0.032129810000000,  0.602035810000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 15    coordinates: [  0.192276700000000,  0.160146890000000,  0.602035810000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 16    coordinates: [  0.141056630000000,  0.634536850000000,  0.564630860000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 17    coordinates: [  0.493480220000000,  0.858943370000000,  0.564630860000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 18    coordinates: [  0.365463150000000,  0.506519780000000,  0.564630860000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 19    coordinates: [  0.032129810000000,  0.192276700000000,  0.397964190000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 20    coordinates: [  0.160146890000000,  0.967870190000000,  0.397964190000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 21    coordinates: [  0.807723300000000,  0.839853110000000,  0.397964190000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 22    coordinates: [  0.858943370000000,  0.365463150000000,  0.435369140000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 23    coordinates: [  0.634536850000000,  0.493480220000000,  0.435369140000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 24    coordinates: [  0.506519780000000,  0.141056630000000,  0.435369140000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 25    coordinates: [  0.634536850000000,  0.141056630000000,  0.935369140000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 26    coordinates: [  0.506519780000000,  0.365463150000000,  0.935369140000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 27    coordinates: [  0.858943370000000,  0.493480220000000,  0.935369140000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 28    coordinates: [  0.807723300000000,  0.967870190000000,  0.897964190000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 29    coordinates: [  0.160146890000000,  0.192276700000000,  0.897964190000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 30    coordinates: [  0.032129810000000,  0.839853110000000,  0.897964190000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 31    coordinates: [  0.698796480000000,  0.525610040000000,  0.731297530000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 32    coordinates: [  0.826813550000000,  0.301203520000000,  0.731297530000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 33    coordinates: [  0.474389960000000,  0.173186450000000,  0.731297530000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 34    coordinates: [  0.525610040000000,  0.698796480000000,  0.768702470000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 35    coordinates: [  0.301203520000000,  0.826813550000000,  0.768702470000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 36    coordinates: [  0.173186450000000,  0.474389960000000,  0.768702470000000 ]    mass: 35.453000    reduced_to: 12  - symbol: K  # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 39    coordinates: [  0.045034470000000,  0.711701140000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 40    coordinates: [  0.666666670000000,  0.954965530000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 40  - symbol: K  # 41    coordinates: [  0.288298860000000,  0.333333330000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 42    coordinates: [  0.621632190000000,  0.621632190000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 42  - symbol: K  # 43    coordinates: [  0.000000000000000,  0.378367810000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 44    coordinates: [  0.378367810000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 44  - symbol: K  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 47    coordinates: [  0.711701140000000,  0.045034470000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 48    coordinates: [  0.333333330000000,  0.288298860000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 40  - symbol: K  # 49    coordinates: [  0.954965530000000,  0.666666670000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 50    coordinates: [  0.288298860000000,  0.954965530000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 42  - symbol: K  # 51    coordinates: [  0.666666670000000,  0.711701140000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 52    coordinates: [  0.045034470000000,  0.333333330000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 44  - symbol: K  # 53    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 54    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 55    coordinates: [  0.378367810000000,  0.378367810000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 56    coordinates: [  0.000000000000000,  0.621632190000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 40  - symbol: K  # 57    coordinates: [  0.621632190000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 58    coordinates: [  0.954965530000000,  0.288298860000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 42  - symbol: K  # 59    coordinates: [  0.333333330000000,  0.045034470000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 60    coordinates: [  0.711701140000000,  0.666666670000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 44  - symbol: Cd # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 61  - symbol: Cd # 62    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 112.411000    reduced_to: 62  - symbol: Cd # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 112.411000    reduced_to: 61  - symbol: Cd # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 62  - symbol: Cd # 65    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 112.411000    reduced_to: 61  - symbol: Cd # 66    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 112.411000    reduced_to: 62supercell:  lattice:  - [    12.052230679999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.026115340000000,    10.437537940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.922894830000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.301203520000000,  0.474389960000000,  0.268702470000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.173186450000000,  0.698796480000000,  0.268702470000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.525610040000000,  0.826813550000000,  0.268702470000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.474389960000000,  0.301203520000000,  0.231297530000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.826813550000000,  0.525610040000000,  0.231297530000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.698796480000000,  0.173186450000000,  0.231297530000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.365463150000000,  0.858943370000000,  0.064630860000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.493480220000000,  0.634536850000000,  0.064630860000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.141056630000000,  0.506519780000000,  0.064630860000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.192276700000000,  0.032129810000000,  0.102035810000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.967870190000000,  0.160146890000000,  0.102035810000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.839853110000000,  0.807723300000000,  0.102035810000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.967870190000000,  0.807723300000000,  0.602035810000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 14    coordinates: [  0.839853110000000,  0.032129810000000,  0.602035810000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 15    coordinates: [  0.192276700000000,  0.160146890000000,  0.602035810000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 16    coordinates: [  0.141056630000000,  0.634536850000000,  0.564630860000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 17    coordinates: [  0.493480220000000,  0.858943370000000,  0.564630860000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 18    coordinates: [  0.365463150000000,  0.506519780000000,  0.564630860000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 19    coordinates: [  0.032129810000000,  0.192276700000000,  0.397964190000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 20    coordinates: [  0.160146890000000,  0.967870190000000,  0.397964190000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 21    coordinates: [  0.807723300000000,  0.839853110000000,  0.397964190000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 22    coordinates: [  0.858943370000000,  0.365463150000000,  0.435369140000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 23    coordinates: [  0.634536850000000,  0.493480220000000,  0.435369140000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 24    coordinates: [  0.506519780000000,  0.141056630000000,  0.435369140000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 25    coordinates: [  0.634536850000000,  0.141056630000000,  0.935369140000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 26    coordinates: [  0.506519780000000,  0.365463150000000,  0.935369140000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 27    coordinates: [  0.858943370000000,  0.493480220000000,  0.935369140000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 28    coordinates: [  0.807723300000000,  0.967870190000000,  0.897964190000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 29    coordinates: [  0.160146890000000,  0.192276700000000,  0.897964190000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 30    coordinates: [  0.032129810000000,  0.839853110000000,  0.897964190000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 31    coordinates: [  0.698796480000000,  0.525610040000000,  0.731297530000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 32    coordinates: [  0.826813550000000,  0.301203520000000,  0.731297530000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 33    coordinates: [  0.474389960000000,  0.173186450000000,  0.731297530000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 34    coordinates: [  0.525610040000000,  0.698796480000000,  0.768702470000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 35    coordinates: [  0.301203520000000,  0.826813550000000,  0.768702470000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 36    coordinates: [  0.173186450000000,  0.474389960000000,  0.768702470000000 ]    mass: 35.453000    reduced_to: 12  - symbol: K  # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 39    coordinates: [  0.045034470000000,  0.711701140000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 40    coordinates: [  0.666666670000000,  0.954965530000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 40  - symbol: K  # 41    coordinates: [  0.288298860000000,  0.333333330000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 42    coordinates: [  0.621632190000000,  0.621632190000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 42  - symbol: K  # 43    coordinates: [  0.000000000000000,  0.378367810000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 44    coordinates: [  0.378367810000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 44  - symbol: K  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 47    coordinates: [  0.711701140000000,  0.045034470000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 48    coordinates: [  0.333333330000000,  0.288298860000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 40  - symbol: K  # 49    coordinates: [  0.954965530000000,  0.666666670000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 50    coordinates: [  0.288298860000000,  0.954965530000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 42  - symbol: K  # 51    coordinates: [  0.666666670000000,  0.711701140000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 52    coordinates: [  0.045034470000000,  0.333333330000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 44  - symbol: K  # 53    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 54    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 55    coordinates: [  0.378367810000000,  0.378367810000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 56    coordinates: [  0.000000000000000,  0.621632190000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 40  - symbol: K  # 57    coordinates: [  0.621632190000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 58    coordinates: [  0.954965530000000,  0.288298860000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 42  - symbol: K  # 59    coordinates: [  0.333333330000000,  0.045034470000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 60    coordinates: [  0.711701140000000,  0.666666670000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 44  - symbol: Cd # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 61  - symbol: Cd # 62    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 112.411000    reduced_to: 62  - 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