# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3596e612-15ba-4b9d-980b-751e92960fae/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 Na2CuP / Cmcm (63) / materials id 7639](https://mdr.nims.go.jp/datasets/84e0349e-a9c3-4f32-89eb-ff0778e4cf5f)

## 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,   2 ]primitive_cell:  lattice:  - [     4.302522600000000,    -3.425165850000000,     0.000000000000000 ] # a  - [     4.302522600000000,     3.425165850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.188438300000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.969586750000000,  0.682948530000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.030413250000000,  0.317051470000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.317051470000000,  0.030413250000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.682948530000000,  0.969586750000000,  0.750000000000000 ]    mass: 22.989769  - symbol: P  # 5    coordinates: [  0.238050100000000,  0.761949900000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.761949900000000,  0.238050100000000,  0.250000000000000 ]    mass: 30.973762  - symbol: Cu # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000  - symbol: Cu # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000  reciprocal_lattice: # without 2pi  - [     0.116210894511048,    -0.145978332698839,     0.000000000000000 ] # a*  - [     0.116210894511048,     0.145978332698839,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.192736222766685 ] # c*unit_cell:  lattice:  - [     8.605045199999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.850331700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.188438300000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.326267640000000,  0.356680890000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.673732360000000,  0.643319110000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.673732360000000,  0.356680890000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.326267640000000,  0.643319110000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.826267640000000,  0.856680890000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.173732360000000,  0.143319110000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 7    coordinates: [  0.173732360000000,  0.856680890000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 8    coordinates: [  0.826267640000000,  0.143319110000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: P  # 9    coordinates: [  0.000000000000000,  0.761949900000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.000000000000000,  0.238050100000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.500000000000000,  0.261949900000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 12    coordinates: [  0.500000000000000,  0.738050100000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 10  - symbol: Cu # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 13  - symbol: Cu # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 14  - symbol: Cu # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 13  - symbol: Cu # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 14supercell:  lattice:  - [    17.210090399999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.700663400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.376876599999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.163133820000000,  0.178340445000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.663133820000000,  0.178340445000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.163133820000000,  0.678340445000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.663133820000000,  0.678340445000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.163133820000000,  0.178340445000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.663133820000000,  0.178340445000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 7    coordinates: [  0.163133820000000,  0.678340445000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 8    coordinates: [  0.663133820000000,  0.678340445000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 9    coordinates: [  0.336866180000000,  0.321659555000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.836866180000000,  0.321659555000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.336866180000000,  0.821659555000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 12    coordinates: [  0.836866180000000,  0.821659555000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 13    coordinates: [  0.336866180000000,  0.321659555000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 14    coordinates: [  0.836866180000000,  0.321659555000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 15    coordinates: [  0.336866180000000,  0.821659555000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 16    coordinates: [  0.836866180000000,  0.821659555000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 17    coordinates: [  0.336866180000000,  0.178340445000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.836866180000000,  0.178340445000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 19    coordinates: [  0.336866180000000,  0.678340445000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 20    coordinates: [  0.836866180000000,  0.678340445000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 21    coordinates: [  0.336866180000000,  0.178340445000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 22    coordinates: [  0.836866180000000,  0.178340445000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 23    coordinates: [  0.336866180000000,  0.678340445000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 24    coordinates: [  0.836866180000000,  0.678340445000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 25    coordinates: [  0.163133820000000,  0.321659555000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.663133820000000,  0.321659555000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 27    coordinates: [  0.163133820000000,  0.821659555000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.663133820000000,  0.821659555000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 29    coordinates: [  0.163133820000000,  0.321659555000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 30    coordinates: [  0.663133820000000,  0.321659555000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 31    coordinates: [  0.163133820000000,  0.821659555000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 32    coordinates: [  0.663133820000000,  0.821659555000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 33    coordinates: [  0.413133820000000,  0.428340445000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 34    coordinates: [  0.913133820000000,  0.428340445000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 35    coordinates: [  0.413133820000000,  0.928340445000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 36    coordinates: [  0.913133820000000,  0.928340445000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 37    coordinates: [  0.413133820000000,  0.428340445000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 38    coordinates: [  0.913133820000000,  0.428340445000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 39    coordinates: [  0.413133820000000,  0.928340445000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 40    coordinates: [  0.913133820000000,  0.928340445000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 41    coordinates: [  0.086866180000000,  0.071659555000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 42    coordinates: [  0.586866180000000,  0.071659555000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 43    coordinates: [  0.086866180000000,  0.571659555000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 44    coordinates: [  0.586866180000000,  0.571659555000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 45    coordinates: [  0.086866180000000,  0.071659555000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 46    coordinates: [  0.586866180000000,  0.071659555000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 47    coordinates: [  0.086866180000000,  0.571659555000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 48    coordinates: [  0.586866180000000,  0.571659555000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 49    coordinates: [  0.086866180000000,  0.428340445000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 50    coordinates: [  0.586866180000000,  0.428340445000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 51    coordinates: [  0.086866180000000,  0.928340445000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 52    coordinates: [  0.586866180000000,  0.928340445000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 53    coordinates: [  0.086866180000000,  0.428340445000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 54    coordinates: [  0.586866180000000,  0.428340445000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 55    coordinates: [  0.086866180000000,  0.928340445000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 56    coordinates: [  0.586866180000000,  0.928340445000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 57    coordinates: [  0.413133820000000,  0.071659555000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 58    coordinates: [  0.913133820000000,  0.071659555000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 59    coordinates: [  0.413133820000000,  0.571659555000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 60    coordinates: [  0.913133820000000,  0.571659555000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 61    coordinates: [  0.413133820000000,  0.071659555000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 62    coordinates: [  0.913133820000000,  0.071659555000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 63    coordinates: [  0.413133820000000,  0.571659555000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 64    coordinates: [  0.913133820000000,  0.571659555000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: P  # 65    coordinates: [  0.000000000000000,  0.380974950000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 66    coordinates: [  0.500000000000000,  0.380974950000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 67    coordinates: [  0.000000000000000,  0.880974950000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 68    coordinates: [  0.500000000000000,  0.880974950000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 69    coordinates: [  0.000000000000000,  0.380974950000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 70    coordinates: [  0.500000000000000,  0.380974950000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 71    coordinates: [  0.000000000000000,  0.880974950000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 72    coordinates: [  0.500000000000000,  0.880974950000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 73    coordinates: [  0.000000000000000,  0.119025050000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 74    coordinates: [  0.500000000000000,  0.119025050000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 75    coordinates: [  0.000000000000000,  0.619025050000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 76    coordinates: [  0.500000000000000,  0.619025050000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 77    coordinates: [  0.000000000000000,  0.119025050000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 78    coordinates: [  0.500000000000000,  0.119025050000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 79    coordinates: [  0.000000000000000,  0.619025050000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 80    coordinates: [  0.500000000000000,  0.619025050000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 81    coordinates: [  0.250000000000000,  0.130974950000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 82    coordinates: [  0.750000000000000,  0.130974950000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 83    coordinates: [  0.250000000000000,  0.630974950000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 84    coordinates: [  0.750000000000000,  0.630974950000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 85    coordinates: [  0.250000000000000,  0.130974950000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 86    coordinates: [  0.750000000000000,  0.130974950000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 87    coordinates: [  0.250000000000000,  0.630974950000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 88    coordinates: [  0.750000000000000,  0.630974950000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 89    coordinates: [  0.250000000000000,  0.369025050000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 90    coordinates: [  0.750000000000000,  0.369025050000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 91    coordinates: [  0.250000000000000,  0.869025050000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 92    coordinates: [  0.750000000000000,  0.869025050000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 93    coordinates: [  0.250000000000000,  0.369025050000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 94    coordinates: [  0.750000000000000,  0.369025050000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 95    coordinates: [  0.250000000000000,  0.869025050000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 96    coordinates: [  0.750000000000000,  0.869025050000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: Cu # 97    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 98    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 99    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 100    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 101    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 102    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 103    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 104    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 105    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 105  - symbol: Cu # 106    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 105  - symbol: Cu # 107    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 105  - symbol: Cu # 108    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 105  - symbol: Cu # 109    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 105  - symbol: Cu # 110    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 105  - symbol: Cu # 111    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 105  - symbol: Cu # 112    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 105  - symbol: Cu # 113    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 114    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 115    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 116    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 117    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 118    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 119    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 120    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 121    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 105  - symbol: Cu # 122    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 105  - symbol: Cu # 123    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 105  - symbol: Cu # 124    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 105  - symbol: Cu # 125    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 105  - symbol: Cu # 126    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 105  - symbol: Cu # 127    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 105  - symbol: Cu # 128    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 105born_effective_charge:- # 1 (Na)  - [  1.172154150000000, -0.057403310000000,  0.000000000000000 ]  - [ -0.208725990000000,  1.145745560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.178130880000000 ]- # 2 (Na)  - [  1.172154150000000, -0.057403310000000,  0.000000000000000 ]  - [ -0.208725990000000,  1.145745560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.178130880000000 ]- # 3 (Na)  - [  1.172154150000000,  0.057403310000000,  0.000000000000000 ]  - [  0.208725990000000,  1.145745560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.178130880000000 ]- # 4 (Na)  - [  1.172154150000000,  0.057403310000000,  0.000000000000000 ]  - [  0.208725990000000,  1.145745560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.178130880000000 ]- # 5 (P)  - [ -1.720560840000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.775251250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.645319080000001 ]- # 6 (P)  - [ -1.720560840000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.775251250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.645319080000001 ]- # 7 (Cu)  - [ -0.623747460000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  0.483760130000000,  0.623481180000000 ]  - 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