# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ea69afe3-9751-4601-a52a-affbca7ae7c7/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 CsCuO / Cmcm (63) / materials id 541037](https://mdr.nims.go.jp/datasets/c9174792-0be4-48a0-ae11-ea72b77385ef)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 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:  - [     2.952608605000000,    -5.144169935000000,     0.000000000000000 ] # a  - [     2.952608605000000,     5.144169935000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.944779179999999 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.813540370000000,  0.186459630000000,  0.750000000000000 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.186459630000000,  0.813540370000000,  0.250000000000000 ]    mass: 132.905452  - symbol: Cu # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000  - symbol: Cu # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000  - symbol: O  # 5    coordinates: [  0.370699790000000,  0.629300210000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.629300210000000,  0.370699790000000,  0.250000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.169341781079040,    -0.097197411111575,     0.000000000000000 ] # a*  - [     0.169341781079040,     0.097197411111575,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.202233499939627 ] # c*unit_cell:  lattice:  - [     5.905217210000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.288339870000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.944779180000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.500000000000000,  0.686459630000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.500000000000000,  0.313540370000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.000000000000000,  0.186459630000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.000000000000000,  0.813540370000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cu # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 5  - symbol: Cu # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 6  - symbol: Cu # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 5  - symbol: Cu # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 6  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.129300210000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.870699790000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.629300210000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.370699790000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10supercell:  lattice:  - [    11.810434420000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    20.576679739999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.834337540000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.250000000000000,  0.343229815000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.750000000000000,  0.343229815000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 3    coordinates: [  0.250000000000000,  0.843229815000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.750000000000000,  0.843229815000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 5    coordinates: [  0.250000000000000,  0.343229815000000,  0.583333333333333 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.750000000000000,  0.343229815000000,  0.583333333333333 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 7    coordinates: [  0.250000000000000,  0.843229815000000,  0.583333333333333 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.750000000000000,  0.843229815000000,  0.583333333333333 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 9    coordinates: [  0.250000000000000,  0.343229815000000,  0.916666666666667 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 10    coordinates: [  0.750000000000000,  0.343229815000000,  0.916666666666667 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 11    coordinates: [  0.250000000000000,  0.843229815000000,  0.916666666666667 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 12    coordinates: [  0.750000000000000,  0.843229815000000,  0.916666666666667 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 13    coordinates: [  0.250000000000000,  0.156770185000000,  0.083333333333333 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 14    coordinates: [  0.750000000000000,  0.156770185000000,  0.083333333333333 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 15    coordinates: [  0.250000000000000,  0.656770185000000,  0.083333333333333 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 16    coordinates: [  0.750000000000000,  0.656770185000000,  0.083333333333333 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 17    coordinates: [  0.250000000000000,  0.156770185000000,  0.416666666666667 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 18    coordinates: [  0.750000000000000,  0.156770185000000,  0.416666666666667 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 19    coordinates: [  0.250000000000000,  0.656770185000000,  0.416666666666667 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 20    coordinates: [  0.750000000000000,  0.656770185000000,  0.416666666666667 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 21    coordinates: [  0.250000000000000,  0.156770185000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 22    coordinates: [  0.750000000000000,  0.156770185000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 23    coordinates: [  0.250000000000000,  0.656770185000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 24    coordinates: [  0.750000000000000,  0.656770185000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 25    coordinates: [  0.000000000000000,  0.093229815000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 26    coordinates: [  0.500000000000000,  0.093229815000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 27    coordinates: [  0.000000000000000,  0.593229815000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 28    coordinates: [  0.500000000000000,  0.593229815000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 29    coordinates: [  0.000000000000000,  0.093229815000000,  0.583333333333333 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 30    coordinates: [  0.500000000000000,  0.093229815000000,  0.583333333333333 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 31    coordinates: [  0.000000000000000,  0.593229815000000,  0.583333333333333 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 32    coordinates: [  0.500000000000000,  0.593229815000000,  0.583333333333333 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 33    coordinates: [  0.000000000000000,  0.093229815000000,  0.916666666666667 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 34    coordinates: [  0.500000000000000,  0.093229815000000,  0.916666666666667 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 35    coordinates: [  0.000000000000000,  0.593229815000000,  0.916666666666667 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 36    coordinates: [  0.500000000000000,  0.593229815000000,  0.916666666666667 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 37    coordinates: [  0.000000000000000,  0.406770185000000,  0.083333333333333 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 38    coordinates: [  0.500000000000000,  0.406770185000000,  0.083333333333333 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 39    coordinates: [  0.000000000000000,  0.906770185000000,  0.083333333333333 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 40    coordinates: [  0.500000000000000,  0.906770185000000,  0.083333333333333 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 41    coordinates: [  0.000000000000000,  0.406770185000000,  0.416666666666667 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 42    coordinates: [  0.500000000000000,  0.406770185000000,  0.416666666666667 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 43    coordinates: [  0.000000000000000,  0.906770185000000,  0.416666666666667 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 44    coordinates: [  0.500000000000000,  0.906770185000000,  0.416666666666667 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 45    coordinates: [  0.000000000000000,  0.406770185000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 46    coordinates: [  0.500000000000000,  0.406770185000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 47    coordinates: [  0.000000000000000,  0.906770185000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 48    coordinates: [  0.500000000000000,  0.906770185000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cu # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.333333333333333 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.333333333333333 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 55    coordinates: [  0.000000000000000,  0.750000000000000,  0.333333333333333 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 56    coordinates: [  0.500000000000000,  0.750000000000000,  0.333333333333333 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 57    coordinates: [  0.000000000000000,  0.250000000000000,  0.666666666666667 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 58    coordinates: [  0.500000000000000,  0.250000000000000,  0.666666666666667 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 59    coordinates: [  0.000000000000000,  0.750000000000000,  0.666666666666667 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 60    coordinates: [  0.500000000000000,  0.750000000000000,  0.666666666666667 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 61    coordinates: [  0.000000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 62    coordinates: [  0.500000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 63    coordinates: [  0.000000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 64    coordinates: [  0.500000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 65    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 66    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 67    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 68    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 69    coordinates: [  0.000000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 70    coordinates: [  0.500000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 71    coordinates: [  0.000000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 72    coordinates: [  0.500000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 73    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 74    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 75    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 76    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 77    coordinates: [  0.250000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 78    coordinates: [  0.750000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 79    coordinates: [  0.250000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 80    coordinates: [  0.750000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 81    coordinates: [  0.250000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 82    coordinates: [  0.750000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 83    coordinates: [  0.250000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 84    coordinates: [  0.750000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 85    coordinates: [  0.250000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 86    coordinates: [  0.750000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 87    coordinates: [  0.250000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 88    coordinates: [  0.750000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 89    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 90    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 91    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 92    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 93    coordinates: [  0.250000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 94    coordinates: [  0.750000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 95    coordinates: [  0.250000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 96    coordinates: [  0.750000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 63.546000    reduced_to: 61  - symbol: O  # 97    coordinates: [  0.250000000000000,  0.064650105000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.750000000000000,  0.064650105000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.250000000000000,  0.564650105000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.750000000000000,  0.564650105000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.250000000000000,  0.064650105000000,  0.583333333333333 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 102    coordinates: [  0.750000000000000,  0.064650105000000,  0.583333333333333 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 103    coordinates: [  0.250000000000000,  0.564650105000000,  0.583333333333333 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 104    coordinates: [  0.750000000000000,  0.564650105000000,  0.583333333333333 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 105    coordinates: [  0.250000000000000,  0.064650105000000,  0.916666666666667 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 106    coordinates: [  0.750000000000000,  0.064650105000000,  0.916666666666667 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 107    coordinates: [  0.250000000000000,  0.564650105000000,  0.916666666666667 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 108    coordinates: [  0.750000000000000,  0.564650105000000,  0.916666666666667 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 109    coordinates: [  0.250000000000000,  0.435349895000000,  0.083333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 110    coordinates: [  0.750000000000000,  0.435349895000000,  0.083333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 111    coordinates: [  0.250000000000000,  0.935349895000000,  0.083333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 112    coordinates: [  0.750000000000000,  0.935349895000000,  0.083333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 113    coordinates: [  0.250000000000000,  0.435349895000000,  0.416666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 114    coordinates: [  0.750000000000000,  0.435349895000000,  0.416666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 115    coordinates: [  0.250000000000000,  0.935349895000000,  0.416666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 116    coordinates: [  0.750000000000000,  0.935349895000000,  0.416666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 117    coordinates: [  0.250000000000000,  0.435349895000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 118    coordinates: [  0.750000000000000,  0.435349895000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 119    coordinates: [  0.250000000000000,  0.935349895000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 120    coordinates: [  0.750000000000000,  0.935349895000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 121    coordinates: [  0.000000000000000,  0.314650105000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 122    coordinates: [  0.500000000000000,  0.314650105000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 123    coordinates: [  0.000000000000000,  0.814650105000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 124    coordinates: [  0.500000000000000,  0.814650105000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 125    coordinates: [  0.000000000000000,  0.314650105000000,  0.583333333333333 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 126    coordinates: [  0.500000000000000,  0.314650105000000,  0.583333333333333 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 127    coordinates: [  0.000000000000000,  0.814650105000000,  0.583333333333333 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 128    coordinates: [  0.500000000000000,  0.814650105000000,  0.583333333333333 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 129    coordinates: [  0.000000000000000,  0.314650105000000,  0.916666666666667 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 130    coordinates: [  0.500000000000000,  0.314650105000000,  0.916666666666667 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 131    coordinates: [  0.000000000000000,  0.814650105000000,  0.916666666666667 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 132    coordinates: [  0.500000000000000,  0.814650105000000,  0.916666666666667 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 133    coordinates: [  0.000000000000000,  0.185349895000000,  0.083333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 134    coordinates: [  0.500000000000000,  0.185349895000000,  0.083333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 135    coordinates: [  0.000000000000000,  0.685349895000000,  0.083333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 136    coordinates: [  0.500000000000000,  0.685349895000000,  0.083333333333333 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 137    coordinates: [  0.000000000000000,  0.185349895000000,  0.416666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 138    coordinates: [  0.500000000000000,  0.185349895000000,  0.416666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 139    coordinates: [  0.000000000000000,  0.685349895000000,  0.416666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 140    coordinates: [  0.500000000000000,  0.685349895000000,  0.416666666666667 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 141    coordinates: [  0.000000000000000,  0.185349895000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 142    coordinates: [  0.500000000000000,  0.185349895000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 143    coordinates: [  0.000000000000000,  0.685349895000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 144    coordinates: [  0.500000000000000,  0.685349895000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 109born_effective_charge:- # 1 (Cs)  - [  1.563515090000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.278645650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.216936090000000 ]- # 2 (Cs)  - [  1.563515090000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.278645650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.216936090000000 ]- # 3 (Cu)  - [ -0.533056280000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  0.345917790000000, -0.759902600000000 ]  - [ -0.000000000000000, -1.478938840000000,  0.991586920000000 ]- # 4 (Cu)  - [ -0.533056280000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.345917790000000,  0.759902600000000 ]  - [  0.000000000000000,  1.478938840000000,  0.991586920000000 ]- # 5 (O)  - [ -1.030458810000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.624563440000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.208523010000000 ]- # 6 (O)  - [ -1.030458810000000, -0.000000000000000,  0.000000000000000 ]  - 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