# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/34bd6d42-894d-4a91-8f2d-e9a52bd2a704/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 UCdO4 / Cmmm (65) / materials id 545598](https://mdr.nims.go.jp/datasets/188ab399-283a-4cdc-97b6-79a0300ee156)

## 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: "Cmmm"  number: 65  Hall_symbol: "-C 2 2"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,   2,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     3.443839255000000,    -3.538985070000000,     0.000000000000000 ] # a  - [     3.443839255000000,     3.538985070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.496063100000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.284609790000000,  0.284609790000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.177517300000000,  0.822482700000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.715390210000000,  0.715390210000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.822482700000000,  0.177517300000000,  0.500000000000000 ]    mass: 15.999400  - symbol: U  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910  - symbol: Cd # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [     0.145186799666699,    -0.141283444295514,     0.000000000000000 ] # a*  - [     0.145186799666699,     0.141283444295514,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.286036027210150 ] # c*unit_cell:  lattice:  - [     6.887678510000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.077970140000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.496063100000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.284609790000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.322482700000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.715390210000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.677517300000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.784609790000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.822482700000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.215390210000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.177517300000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: U  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 9  - symbol: U  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 9  - symbol: Cd # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 11  - symbol: Cd # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 11supercell:  lattice:  - [    13.775357020000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.155940279999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.488189300000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.142304895000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.642304895000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.142304895000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.642304895000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.142304895000000,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.642304895000000,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.142304895000000,  0.500000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.642304895000000,  0.500000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.142304895000000,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.642304895000000,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.142304895000000,  0.500000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.642304895000000,  0.500000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.250000000000000,  0.161241350000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.750000000000000,  0.161241350000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.250000000000000,  0.661241350000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.750000000000000,  0.661241350000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.250000000000000,  0.161241350000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 18    coordinates: [  0.750000000000000,  0.161241350000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 19    coordinates: [  0.250000000000000,  0.661241350000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 20    coordinates: [  0.750000000000000,  0.661241350000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 21    coordinates: [  0.250000000000000,  0.161241350000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 22    coordinates: [  0.750000000000000,  0.161241350000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 23    coordinates: [  0.250000000000000,  0.661241350000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 24    coordinates: [  0.750000000000000,  0.661241350000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 25    coordinates: [  0.357695105000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.857695105000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.357695105000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.857695105000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.357695105000000,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.857695105000000,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.357695105000000,  0.500000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.857695105000000,  0.500000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.357695105000000,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.857695105000000,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 35    coordinates: [  0.357695105000000,  0.500000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.857695105000000,  0.500000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 37    coordinates: [  0.250000000000000,  0.338758650000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.750000000000000,  0.338758650000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.250000000000000,  0.838758650000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.750000000000000,  0.838758650000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.250000000000000,  0.338758650000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.750000000000000,  0.338758650000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.250000000000000,  0.838758650000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.750000000000000,  0.838758650000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.250000000000000,  0.338758650000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.750000000000000,  0.338758650000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 47    coordinates: [  0.250000000000000,  0.838758650000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 48    coordinates: [  0.750000000000000,  0.838758650000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 49    coordinates: [  0.392304895000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.892304895000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 51    coordinates: [  0.392304895000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 52    coordinates: [  0.892304895000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 53    coordinates: [  0.392304895000000,  0.250000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 54    coordinates: [  0.892304895000000,  0.250000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 55    coordinates: [  0.392304895000000,  0.750000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 56    coordinates: [  0.892304895000000,  0.750000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 57    coordinates: [  0.392304895000000,  0.250000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 58    coordinates: [  0.892304895000000,  0.250000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 59    coordinates: [  0.392304895000000,  0.750000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 60    coordinates: [  0.892304895000000,  0.750000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.411241350000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.411241350000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 63    coordinates: [  0.000000000000000,  0.911241350000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.911241350000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.411241350000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 66    coordinates: [  0.500000000000000,  0.411241350000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.911241350000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.911241350000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.411241350000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.411241350000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.911241350000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 72    coordinates: [  0.500000000000000,  0.911241350000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 73    coordinates: [  0.107695105000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 74    coordinates: [  0.607695105000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 75    coordinates: [  0.107695105000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 76    coordinates: [  0.607695105000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 77    coordinates: [  0.107695105000000,  0.250000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 78    coordinates: [  0.607695105000000,  0.250000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 79    coordinates: [  0.107695105000000,  0.750000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 80    coordinates: [  0.607695105000000,  0.750000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 81    coordinates: [  0.107695105000000,  0.250000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 82    coordinates: [  0.607695105000000,  0.250000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 83    coordinates: [  0.107695105000000,  0.750000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 84    coordinates: [  0.607695105000000,  0.750000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 85    coordinates: [  0.000000000000000,  0.088758650000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 86    coordinates: [  0.500000000000000,  0.088758650000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 87    coordinates: [  0.000000000000000,  0.588758650000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 88    coordinates: [  0.500000000000000,  0.588758650000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 89    coordinates: [  0.000000000000000,  0.088758650000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 90    coordinates: [  0.500000000000000,  0.088758650000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 91    coordinates: [  0.000000000000000,  0.588758650000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 92    coordinates: [  0.500000000000000,  0.588758650000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 93    coordinates: [  0.000000000000000,  0.088758650000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 94    coordinates: [  0.500000000000000,  0.088758650000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 95    coordinates: [  0.000000000000000,  0.588758650000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 96    coordinates: [  0.500000000000000,  0.588758650000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: U  # 97    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 98    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 99    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 100    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 101    coordinates: [  0.250000000000000,  0.250000000000000,  0.333333333333333 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 102    coordinates: [  0.750000000000000,  0.250000000000000,  0.333333333333333 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 103    coordinates: [  0.250000000000000,  0.750000000000000,  0.333333333333333 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 104    coordinates: [  0.750000000000000,  0.750000000000000,  0.333333333333333 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 105    coordinates: [  0.250000000000000,  0.250000000000000,  0.666666666666667 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 106    coordinates: [  0.750000000000000,  0.250000000000000,  0.666666666666667 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 107    coordinates: [  0.250000000000000,  0.750000000000000,  0.666666666666667 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 108    coordinates: [  0.750000000000000,  0.750000000000000,  0.666666666666667 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 110    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 111    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 112    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 113    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 114    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 115    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 116    coordinates: [  0.500000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 117    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 118    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 119    coordinates: [  0.000000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 120    coordinates: [  0.500000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 238.028910    reduced_to: 97  - symbol: Cd # 121    coordinates: [  0.250000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 122    coordinates: [  0.750000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 123    coordinates: [  0.250000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 124    coordinates: [  0.750000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 125    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 126    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 127    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 128    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 129    coordinates: [  0.250000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 130    coordinates: [  0.750000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 131    coordinates: [  0.250000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 132    coordinates: [  0.750000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 133    coordinates: [  0.000000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 134    coordinates: [  0.500000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 135    coordinates: [  0.000000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 136    coordinates: [  0.500000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 137    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 138    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 139    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 140    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 141    coordinates: [  0.000000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 142    coordinates: [  0.500000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 143    coordinates: [  0.000000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 144    coordinates: [  0.500000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 112.411000    reduced_to: 121born_effective_charge:- # 1 (O)  - [ -4.149343170000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.944083040000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.378855320000000 ]- # 2 (O)  - [ -0.752192780000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.187949340000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -4.088921380000000 ]- # 3 (O)  - [ -4.149343170000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000001, -0.944083040000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.378855320000000 ]- # 4 (O)  - [ -0.752192780000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.187949340000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -4.088921380000000 ]- # 5 (U)  - [  6.634237990000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.354033950000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  8.571904070000000 ]- # 6 (Cd)  - [  3.168833900000000,  0.000000000000000,  0.000000000000000 ]  - 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