# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/94f96a9e-c73b-4c6f-8dfe-356d0014231a/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 Ba2PbO4 / I4/mmm (139) / materials id 20098](https://mdr.nims.go.jp/datasets/4d878c41-064d-4615-80c3-244f28768a69)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.161249720000000,     2.161249720000000,     6.628672860000000 ] # a  - [     2.161249720000000,    -2.161249720000000,     6.628672860000000 ] # b  - [     2.161249720000000,     2.161249720000000,    -6.628672860000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.162932080000000,  0.162932080000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.837067920000000,  0.837067920000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Ba # 5    coordinates: [  0.643987240000000,  0.643987240000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.356012760000000,  0.356012760000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Pb # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.231347629740815,     0.075429880243026 ] # a*  - [     0.231347629740815,     0.000000000000000,     0.075429880243027 ] # b*  - [     0.231347629740815,     0.231347629740815,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.322499440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.322499440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.257345720000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.162932080000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.337067920000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.662932080000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.837067920000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Ba # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.143987240000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.356012760000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.643987240000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.856012760000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Pb # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 13supercell:  lattice:  - [    12.967498319999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.967498319999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.257345720000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.166666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.833333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.166666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.833333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.833333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.166666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.833333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.166666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.833333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.162932080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.162932080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.162932080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.162932080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.162932080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.162932080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.162932080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.162932080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.162932080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.166666666666667,  0.166666666666667,  0.337067920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.166666666666667,  0.337067920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 30    coordinates: [  0.833333333333333,  0.166666666666667,  0.337067920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 31    coordinates: [  0.166666666666667,  0.500000000000000,  0.337067920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.337067920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 33    coordinates: [  0.833333333333333,  0.500000000000000,  0.337067920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 34    coordinates: [  0.166666666666667,  0.833333333333333,  0.337067920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.833333333333333,  0.337067920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 36    coordinates: [  0.833333333333333,  0.833333333333333,  0.337067920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.333333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.666666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 41    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 42    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.333333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 45    coordinates: [  0.666666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 48    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 50    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 51    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 53    coordinates: [  0.333333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 54    coordinates: [  0.666666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 55    coordinates: [  0.166666666666667,  0.166666666666667,  0.662932080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.166666666666667,  0.662932080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 57    coordinates: [  0.833333333333333,  0.166666666666667,  0.662932080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 58    coordinates: [  0.166666666666667,  0.500000000000000,  0.662932080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.662932080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 60    coordinates: [  0.833333333333333,  0.500000000000000,  0.662932080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 61    coordinates: [  0.166666666666667,  0.833333333333333,  0.662932080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.833333333333333,  0.662932080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 63    coordinates: [  0.833333333333333,  0.833333333333333,  0.662932080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.837067920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.837067920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.837067920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.837067920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.837067920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.837067920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.837067920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.837067920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.837067920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Ba # 73    coordinates: [  0.166666666666667,  0.166666666666667,  0.143987240000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 74    coordinates: [  0.500000000000000,  0.166666666666667,  0.143987240000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 75    coordinates: [  0.833333333333333,  0.166666666666667,  0.143987240000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 76    coordinates: [  0.166666666666667,  0.500000000000000,  0.143987240000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.143987240000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 78    coordinates: [  0.833333333333333,  0.500000000000000,  0.143987240000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 79    coordinates: [  0.166666666666667,  0.833333333333333,  0.143987240000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 80    coordinates: [  0.500000000000000,  0.833333333333333,  0.143987240000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 81    coordinates: [  0.833333333333333,  0.833333333333333,  0.143987240000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.356012760000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.356012760000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.356012760000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.356012760000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.356012760000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.356012760000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.356012760000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.356012760000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.356012760000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.643987240000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.643987240000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.643987240000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.643987240000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.643987240000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.643987240000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.643987240000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.643987240000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.643987240000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 100    coordinates: [  0.166666666666667,  0.166666666666667,  0.856012760000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 101    coordinates: [  0.500000000000000,  0.166666666666667,  0.856012760000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 102    coordinates: [  0.833333333333333,  0.166666666666667,  0.856012760000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 103    coordinates: [  0.166666666666667,  0.500000000000000,  0.856012760000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.856012760000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 105    coordinates: [  0.833333333333333,  0.500000000000000,  0.856012760000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 106    coordinates: [  0.166666666666667,  0.833333333333333,  0.856012760000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 107    coordinates: [  0.500000000000000,  0.833333333333333,  0.856012760000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 108    coordinates: [  0.833333333333333,  0.833333333333333,  0.856012760000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Pb # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 110    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 111    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 112    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 113    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 114    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 115    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 116    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 117    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 118    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 119    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 120    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 121    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 122    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 123    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 124    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 125    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 126    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 207.200000    reduced_to: 109born_effective_charge:- # 1 (O)  - [ -3.623005480000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.081389450000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.619756630000000 ]- # 2 (O)  - [ -2.081389450000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -3.623005480000001, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.619756630000000 ]- # 3 (O)  - [ -2.041063910000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.041063910000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -3.087954640000000 ]- # 4 (O)  - [ -2.041063910000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.041063910000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -3.087954640000000 ]- # 5 (Ba)  - [  2.484832140000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.484832140000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  3.030378020000000 ]- # 6 (Ba)  - [  2.484832140000000,  0.000000000000000,  0.000000000000000 ]  - 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