# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b3a17b5-f723-476e-aa24-db884f1db686/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 PbO / Pbcm (57) / materials id 20878](https://mdr.nims.go.jp/datasets/b6ebd37d-2db1-4e84-bd23-a7ac956f39ad)

## 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: "Pbcm"  number: 57  Hall_symbol: "-P 2c 2b"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     5.914801010000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.521515400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.715528200000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.863328780000000,  0.908981400000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.136671220000000,  0.091018600000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.136671220000000,  0.408981400000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.863328780000000,  0.591018600000000,  0.250000000000000 ]    mass: 15.999400  - symbol: Pb # 5    coordinates: [  0.230236920000000,  0.010708780000000,  0.750000000000000 ]    mass: 207.200000  - symbol: Pb # 6    coordinates: [  0.769763080000000,  0.989291220000000,  0.250000000000000 ]    mass: 207.200000  - symbol: Pb # 7    coordinates: [  0.769763080000000,  0.510708780000000,  0.750000000000000 ]    mass: 207.200000  - symbol: Pb # 8    coordinates: [  0.230236920000000,  0.489291220000000,  0.250000000000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.169067395219100,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.181109700427531,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.212065320699386 ] # c*unit_cell:  lattice:  - [     5.914801010000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.521515400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.715528200000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.863328780000000,  0.908981400000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.136671220000000,  0.091018600000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.136671220000000,  0.408981400000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.863328780000000,  0.591018600000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Pb # 5    coordinates: [  0.230236920000000,  0.010708780000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 6    coordinates: [  0.769763080000000,  0.989291220000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 6  - symbol: Pb # 7    coordinates: [  0.769763080000000,  0.510708780000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 7  - symbol: Pb # 8    coordinates: [  0.230236920000000,  0.489291220000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 8supercell:  lattice:  - [    11.829602019999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.564546200000002,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.146584599999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.431664390000000,  0.302993800000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.931664390000000,  0.302993800000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.431664390000000,  0.636327133333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.931664390000000,  0.636327133333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.431664390000000,  0.969660466666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.931664390000000,  0.969660466666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.431664390000000,  0.302993800000000,  0.583333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.931664390000000,  0.302993800000000,  0.583333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.431664390000000,  0.636327133333333,  0.583333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.931664390000000,  0.636327133333333,  0.583333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.431664390000000,  0.969660466666667,  0.583333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.931664390000000,  0.969660466666667,  0.583333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.431664390000000,  0.302993800000000,  0.916666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.931664390000000,  0.302993800000000,  0.916666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.431664390000000,  0.636327133333333,  0.916666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.931664390000000,  0.636327133333333,  0.916666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.431664390000000,  0.969660466666667,  0.916666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.931664390000000,  0.969660466666667,  0.916666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.068335610000000,  0.030339533333333,  0.083333333333333 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.568335610000000,  0.030339533333333,  0.083333333333333 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.068335610000000,  0.363672866666667,  0.083333333333333 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.568335610000000,  0.363672866666667,  0.083333333333333 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.068335610000000,  0.697006200000000,  0.083333333333333 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.568335610000000,  0.697006200000000,  0.083333333333333 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.068335610000000,  0.030339533333333,  0.416666666666667 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.568335610000000,  0.030339533333333,  0.416666666666667 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.068335610000000,  0.363672866666667,  0.416666666666667 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.568335610000000,  0.363672866666667,  0.416666666666667 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.068335610000000,  0.697006200000000,  0.416666666666667 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.568335610000000,  0.697006200000000,  0.416666666666667 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.068335610000000,  0.030339533333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.568335610000000,  0.030339533333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.068335610000000,  0.363672866666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.568335610000000,  0.363672866666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.068335610000000,  0.697006200000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.568335610000000,  0.697006200000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 37    coordinates: [  0.068335610000000,  0.136327133333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.568335610000000,  0.136327133333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.068335610000000,  0.469660466666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.568335610000000,  0.469660466666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.068335610000000,  0.802993800000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.568335610000000,  0.802993800000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.068335610000000,  0.136327133333333,  0.583333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.568335610000000,  0.136327133333333,  0.583333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.068335610000000,  0.469660466666667,  0.583333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.568335610000000,  0.469660466666667,  0.583333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 47    coordinates: [  0.068335610000000,  0.802993800000000,  0.583333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 48    coordinates: [  0.568335610000000,  0.802993800000000,  0.583333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 49    coordinates: [  0.068335610000000,  0.136327133333333,  0.916666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 50    coordinates: [  0.568335610000000,  0.136327133333333,  0.916666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 51    coordinates: [  0.068335610000000,  0.469660466666667,  0.916666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 52    coordinates: [  0.568335610000000,  0.469660466666667,  0.916666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 53    coordinates: [  0.068335610000000,  0.802993800000000,  0.916666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 54    coordinates: [  0.568335610000000,  0.802993800000000,  0.916666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 55    coordinates: [  0.431664390000000,  0.197006200000000,  0.083333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.931664390000000,  0.197006200000000,  0.083333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.431664390000000,  0.530339533333333,  0.083333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.931664390000000,  0.530339533333333,  0.083333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.431664390000000,  0.863672866666667,  0.083333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.931664390000000,  0.863672866666667,  0.083333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.431664390000000,  0.197006200000000,  0.416666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.931664390000000,  0.197006200000000,  0.416666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.431664390000000,  0.530339533333333,  0.416666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.931664390000000,  0.530339533333333,  0.416666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 65    coordinates: [  0.431664390000000,  0.863672866666667,  0.416666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 66    coordinates: [  0.931664390000000,  0.863672866666667,  0.416666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 67    coordinates: [  0.431664390000000,  0.197006200000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 68    coordinates: [  0.931664390000000,  0.197006200000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 69    coordinates: [  0.431664390000000,  0.530339533333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 70    coordinates: [  0.931664390000000,  0.530339533333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 71    coordinates: [  0.431664390000000,  0.863672866666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 72    coordinates: [  0.931664390000000,  0.863672866666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: Pb # 73    coordinates: [  0.115118460000000,  0.003569593333333,  0.250000000000000 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 74    coordinates: [  0.615118460000000,  0.003569593333333,  0.250000000000000 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 75    coordinates: [  0.115118460000000,  0.336902926666667,  0.250000000000000 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 76    coordinates: [  0.615118460000000,  0.336902926666667,  0.250000000000000 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 77    coordinates: [  0.115118460000000,  0.670236260000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 78    coordinates: [  0.615118460000000,  0.670236260000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 79    coordinates: [  0.115118460000000,  0.003569593333333,  0.583333333333333 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 80    coordinates: [  0.615118460000000,  0.003569593333333,  0.583333333333333 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 81    coordinates: [  0.115118460000000,  0.336902926666667,  0.583333333333333 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 82    coordinates: [  0.615118460000000,  0.336902926666667,  0.583333333333333 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 83    coordinates: [  0.115118460000000,  0.670236260000000,  0.583333333333333 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 84    coordinates: [  0.615118460000000,  0.670236260000000,  0.583333333333333 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 85    coordinates: [  0.115118460000000,  0.003569593333333,  0.916666666666667 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 86    coordinates: [  0.615118460000000,  0.003569593333333,  0.916666666666667 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 87    coordinates: [  0.115118460000000,  0.336902926666667,  0.916666666666667 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 88    coordinates: [  0.615118460000000,  0.336902926666667,  0.916666666666667 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 89    coordinates: [  0.115118460000000,  0.670236260000000,  0.916666666666667 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 90    coordinates: [  0.615118460000000,  0.670236260000000,  0.916666666666667 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 91    coordinates: [  0.384881540000000,  0.329763740000000,  0.083333333333333 ]    mass: 207.200000    reduced_to: 91  - symbol: Pb # 92    coordinates: [  0.884881540000000,  0.329763740000000,  0.083333333333333 ]    mass: 207.200000    reduced_to: 91  - symbol: Pb # 93    coordinates: [  0.384881540000000,  0.663097073333333,  0.083333333333333 ]    mass: 207.200000    reduced_to: 91  - symbol: Pb # 94    coordinates: [  0.884881540000000,  0.663097073333333,  0.083333333333333 ]    mass: 207.200000    reduced_to: 91  - symbol: Pb # 95    coordinates: [  0.384881540000000,  0.996430406666667,  0.083333333333333 ]    mass: 207.200000    reduced_to: 91  - symbol: Pb # 96    coordinates: [  0.884881540000000,  0.996430406666667,  0.083333333333333 ]    mass: 207.200000    reduced_to: 91  - symbol: Pb # 97    coordinates: [  0.384881540000000,  0.329763740000000,  0.416666666666667 ]    mass: 207.200000    reduced_to: 91  - symbol: Pb # 98    coordinates: [  0.884881540000000,  0.329763740000000,  0.416666666666667 ]    mass: 207.200000    reduced_to: 91  - symbol: Pb # 99    coordinates: [  0.384881540000000,  0.663097073333333,  0.416666666666667 ]    mass: 207.200000    reduced_to: 91  - symbol: Pb # 100    coordinates: [  0.884881540000000,  0.663097073333333,  0.416666666666667 ]    mass: 207.200000    reduced_to: 91  - symbol: Pb # 101    coordinates: [  0.384881540000000,  0.996430406666667,  0.416666666666667 ]    mass: 207.200000    reduced_to: 91  - symbol: Pb # 102    coordinates: [  0.884881540000000,  0.996430406666667,  0.416666666666667 ]    mass: 207.200000    reduced_to: 91  - symbol: Pb # 103    coordinates: [  0.384881540000000,  0.329763740000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 91  - symbol: Pb # 104    coordinates: [  0.884881540000000,  0.329763740000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 91  - symbol: Pb # 105    coordinates: [  0.384881540000000,  0.663097073333333,  0.750000000000000 ]    mass: 207.200000    reduced_to: 91  - symbol: Pb # 106    coordinates: [  0.884881540000000,  0.663097073333333,  0.750000000000000 ]    mass: 207.200000    reduced_to: 91  - symbol: Pb # 107    coordinates: [  0.384881540000000,  0.996430406666667,  0.750000000000000 ]    mass: 207.200000    reduced_to: 91  - symbol: Pb # 108    coordinates: [  0.884881540000000,  0.996430406666667,  0.750000000000000 ]    mass: 207.200000    reduced_to: 91  - symbol: Pb # 109    coordinates: [  0.384881540000000,  0.170236260000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 110    coordinates: [  0.884881540000000,  0.170236260000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 111    coordinates: [  0.384881540000000,  0.503569593333333,  0.250000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 112    coordinates: [  0.884881540000000,  0.503569593333333,  0.250000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 113    coordinates: [  0.384881540000000,  0.836902926666667,  0.250000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 114    coordinates: [  0.884881540000000,  0.836902926666667,  0.250000000000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 115    coordinates: [  0.384881540000000,  0.170236260000000,  0.583333333333333 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 116    coordinates: [  0.884881540000000,  0.170236260000000,  0.583333333333333 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 117    coordinates: [  0.384881540000000,  0.503569593333333,  0.583333333333333 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 118    coordinates: [  0.884881540000000,  0.503569593333333,  0.583333333333333 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 119    coordinates: [  0.384881540000000,  0.836902926666667,  0.583333333333333 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 120    coordinates: [  0.884881540000000,  0.836902926666667,  0.583333333333333 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 121    coordinates: [  0.384881540000000,  0.170236260000000,  0.916666666666667 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 122    coordinates: [  0.884881540000000,  0.170236260000000,  0.916666666666667 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 123    coordinates: [  0.384881540000000,  0.503569593333333,  0.916666666666667 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 124    coordinates: [  0.884881540000000,  0.503569593333333,  0.916666666666667 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 125    coordinates: [  0.384881540000000,  0.836902926666667,  0.916666666666667 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 126    coordinates: [  0.884881540000000,  0.836902926666667,  0.916666666666667 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 127    coordinates: [  0.115118460000000,  0.163097073333333,  0.083333333333333 ]    mass: 207.200000    reduced_to: 127  - symbol: Pb # 128    coordinates: [  0.615118460000000,  0.163097073333333,  0.083333333333333 ]    mass: 207.200000    reduced_to: 127  - symbol: Pb # 129    coordinates: [  0.115118460000000,  0.496430406666667,  0.083333333333333 ]    mass: 207.200000    reduced_to: 127  - symbol: Pb # 130    coordinates: [  0.615118460000000,  0.496430406666667,  0.083333333333333 ]    mass: 207.200000    reduced_to: 127  - symbol: Pb # 131    coordinates: [  0.115118460000000,  0.829763740000000,  0.083333333333333 ]    mass: 207.200000    reduced_to: 127  - symbol: Pb # 132    coordinates: [  0.615118460000000,  0.829763740000000,  0.083333333333333 ]    mass: 207.200000    reduced_to: 127  - symbol: Pb # 133    coordinates: [  0.115118460000000,  0.163097073333333,  0.416666666666667 ]    mass: 207.200000    reduced_to: 127  - symbol: Pb # 134    coordinates: [  0.615118460000000,  0.163097073333333,  0.416666666666667 ]    mass: 207.200000    reduced_to: 127  - symbol: Pb # 135    coordinates: [  0.115118460000000,  0.496430406666667,  0.416666666666667 ]    mass: 207.200000    reduced_to: 127  - symbol: Pb # 136    coordinates: [  0.615118460000000,  0.496430406666667,  0.416666666666667 ]    mass: 207.200000    reduced_to: 127  - symbol: Pb # 137    coordinates: [  0.115118460000000,  0.829763740000000,  0.416666666666667 ]    mass: 207.200000    reduced_to: 127  - symbol: Pb # 138    coordinates: [  0.615118460000000,  0.829763740000000,  0.416666666666667 ]    mass: 207.200000    reduced_to: 127  - symbol: Pb # 139    coordinates: [  0.115118460000000,  0.163097073333333,  0.750000000000000 ]    mass: 207.200000    reduced_to: 127  - symbol: Pb # 140    coordinates: [  0.615118460000000,  0.163097073333333,  0.750000000000000 ]    mass: 207.200000    reduced_to: 127  - symbol: Pb # 141    coordinates: [  0.115118460000000,  0.496430406666667,  0.750000000000000 ]    mass: 207.200000    reduced_to: 127  - symbol: Pb # 142    coordinates: [  0.615118460000000,  0.496430406666667,  0.750000000000000 ]    mass: 207.200000    reduced_to: 127  - symbol: Pb # 143    coordinates: [  0.115118460000000,  0.829763740000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 127  - symbol: Pb # 144    coordinates: [  0.615118460000000,  0.829763740000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 127born_effective_charge:- # 1 (O)  - [ -2.435516840000000, -0.550336570000000,  0.000000000000000 ]  - [ -0.962909500000000, -2.773267110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.499608790000000 ]- # 2 (O)  - [ -2.435516840000000, -0.550336570000000,  0.000000000000000 ]  - [ -0.962909500000000, -2.773267110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.499608790000000 ]- # 3 (O)  - [ -2.435516840000000,  0.550336570000000,  0.000000000000000 ]  - [  0.962909500000000, -2.773267110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.499608790000000 ]- # 4 (O)  - [ -2.435516840000000,  0.550336570000000,  0.000000000000000 ]  - [  0.962909500000000, -2.773267110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.499608790000000 ]- # 5 (Pb)  - [  2.435516840000000, -0.221287400000000,  0.000000000000000 ]  - [  0.161338690000000,  2.773267110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.499608790000000 ]- # 6 (Pb)  - [  2.435516840000000, -0.221287400000000,  0.000000000000000 ]  - [  0.161338690000000,  2.773267110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.499608790000000 ]- # 7 (Pb)  - [  2.435516840000000,  0.221287400000000,  0.000000000000000 ]  - [ -0.161338690000000,  2.773267110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.499608790000000 ]- # 8 (Pb)  - [  2.435516840000000,  0.221287400000000,  0.000000000000000 ]  - [ -0.161338690000000,  2.773267110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.499608790000000 ]dielectric_constant:  - 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