# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/56847110-026d-4fb4-b0ff-662edd5d762d/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 LaBiO3 / R-3 (148) / materials id 755003](https://mdr.nims.go.jp/datasets/6e186e20-2d10-4840-8c4c-bb03dcde4f47)

## 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: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.124434143333336,     1.803892896666665,     4.952791933333327 ] # a  - [    -3.124434146666663,     1.803892896666665,     4.952791933333327 ] # b  - [     0.000000003333337,    -3.607785793333335,     4.952791933333327 ] # c  points:  - symbol: La # 1    coordinates: [  0.868163170000000,  0.868163160000000,  0.868163170000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.131836840000000,  0.131836830000001,  0.131836840000000 ]    mass: 138.905470  - symbol: Bi # 3    coordinates: [  0.643970440000000,  0.643970430000003,  0.643970440000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.356029560000000,  0.356029550000002,  0.356029560000000 ]    mass: 208.980400  - symbol: O  # 5    coordinates: [  0.230711820000000,  0.000705820000003,  0.534725460000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.999294180000000,  0.465274530000002,  0.769288170000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.465274530000000,  0.769288170000002,  0.999294180000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.534725460000000,  0.230711820000003,  0.000705820000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.000705820000000,  0.534725460000003,  0.230711820000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.769288170000000,  0.999294180000002,  0.465274530000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.160028977022974,     0.092392773008507,     0.067302107138790 ] # a*  - [    -0.160028977022974,     0.092392772712797,     0.067302107138790 ] # b*  - [     0.000000000000000,    -0.184785545721304,     0.067302107138790 ] # c*unit_cell:  lattice:  - [     6.248868290000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.124434150000000,     5.411678690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.858375799999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.201496500000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.465170170000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.534829830000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.798503500000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.868163160000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.131836840000000 ]    mass: 138.905470    reduced_to: 2  - symbol: Bi # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.977303770000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.689362890000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.310637110000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.022696230000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.643970440000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.356029560000000 ]    mass: 208.980400    reduced_to: 8  - symbol: O  # 13    coordinates: [  0.308664120000000,  0.387322240000000,  0.922047700000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.254675220000000,  0.975330790000000,  0.744618960000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.720655570000000,  0.745324780000000,  0.744618960000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.612677760000000,  0.921341880000000,  0.922047700000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.078658120000000,  0.691335880000000,  0.922047700000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.024669210000000,  0.279344430000000,  0.744618960000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.975330790000000,  0.720655570000000,  0.255381040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 20    coordinates: [  0.921341880000000,  0.308664120000000,  0.077952300000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 21    coordinates: [  0.387322240000000,  0.078658120000000,  0.077952300000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 22    coordinates: [  0.279344430000000,  0.254675220000000,  0.255381040000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 23    coordinates: [  0.745324780000000,  0.024669210000000,  0.255381040000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.691335880000000,  0.612677760000000,  0.077952300000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 25    coordinates: [  0.641997450000000,  0.053988900000000,  0.588714370000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.588008550000000,  0.641997450000000,  0.411285630000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.053988900000000,  0.411991450000000,  0.411285630000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.946011100000000,  0.588008550000000,  0.588714370000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.411991450000000,  0.358002550000000,  0.588714370000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.358002550000000,  0.946011100000000,  0.411285630000000 ]    mass: 15.999400    reduced_to: 18supercell:  lattice:  - [    12.497736580000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.248868300000000,    10.823357379999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.858375799999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.333333335000000,  0.166666665000000,  0.201496500000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.833333335000000,  0.166666665000000,  0.201496500000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.333333335000000,  0.666666665000000,  0.201496500000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.833333335000000,  0.666666665000000,  0.201496500000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 5    coordinates: [  0.333333335000000,  0.166666665000000,  0.465170170000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.833333335000000,  0.166666665000000,  0.465170170000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 7    coordinates: [  0.333333335000000,  0.666666665000000,  0.465170170000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 8    coordinates: [  0.833333335000000,  0.666666665000000,  0.465170170000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 9    coordinates: [  0.166666665000000,  0.333333335000000,  0.534829830000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 10    coordinates: [  0.666666665000000,  0.333333335000000,  0.534829830000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 11    coordinates: [  0.166666665000000,  0.833333335000000,  0.534829830000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 12    coordinates: [  0.666666665000000,  0.833333335000000,  0.534829830000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 13    coordinates: [  0.166666665000000,  0.333333335000000,  0.798503500000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 14    coordinates: [  0.666666665000000,  0.333333335000000,  0.798503500000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 15    coordinates: [  0.166666665000000,  0.833333335000000,  0.798503500000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 16    coordinates: [  0.666666665000000,  0.833333335000000,  0.798503500000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.868163160000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.868163160000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.868163160000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.868163160000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.131836840000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.131836840000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.131836840000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.131836840000000 ]    mass: 138.905470    reduced_to: 5  - symbol: Bi # 25    coordinates: [  0.333333335000000,  0.166666665000000,  0.977303770000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.833333335000000,  0.166666665000000,  0.977303770000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 27    coordinates: [  0.333333335000000,  0.666666665000000,  0.977303770000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 28    coordinates: [  0.833333335000000,  0.666666665000000,  0.977303770000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 29    coordinates: [  0.333333335000000,  0.166666665000000,  0.689362890000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 30    coordinates: [  0.833333335000000,  0.166666665000000,  0.689362890000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 31    coordinates: [  0.333333335000000,  0.666666665000000,  0.689362890000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 32    coordinates: [  0.833333335000000,  0.666666665000000,  0.689362890000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 33    coordinates: [  0.166666665000000,  0.333333335000000,  0.310637110000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 34    coordinates: [  0.666666665000000,  0.333333335000000,  0.310637110000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 35    coordinates: [  0.166666665000000,  0.833333335000000,  0.310637110000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 36    coordinates: [  0.666666665000000,  0.833333335000000,  0.310637110000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 37    coordinates: [  0.166666665000000,  0.333333335000000,  0.022696230000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 38    coordinates: [  0.666666665000000,  0.333333335000000,  0.022696230000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 39    coordinates: [  0.166666665000000,  0.833333335000000,  0.022696230000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 40    coordinates: [  0.666666665000000,  0.833333335000000,  0.022696230000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.643970440000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.643970440000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.643970440000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.643970440000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.356029560000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.356029560000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.356029560000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.356029560000000 ]    mass: 208.980400    reduced_to: 29  - symbol: O  # 49    coordinates: [  0.154332060000000,  0.193661120000000,  0.922047700000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.654332060000000,  0.193661120000000,  0.922047700000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.154332060000000,  0.693661120000000,  0.922047700000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.654332060000000,  0.693661120000000,  0.922047700000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.127337610000000,  0.487665395000000,  0.744618960000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.627337610000000,  0.487665395000000,  0.744618960000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.127337610000000,  0.987665395000000,  0.744618960000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.627337610000000,  0.987665395000000,  0.744618960000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.360327785000000,  0.372662390000000,  0.744618960000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.860327785000000,  0.372662390000000,  0.744618960000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.360327785000000,  0.872662390000000,  0.744618960000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.860327785000000,  0.872662390000000,  0.744618960000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.306338880000000,  0.460670940000000,  0.922047700000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.806338880000000,  0.460670940000000,  0.922047700000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.306338880000000,  0.960670940000000,  0.922047700000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.806338880000000,  0.960670940000000,  0.922047700000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.039329060000000,  0.345667940000000,  0.922047700000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.539329060000000,  0.345667940000000,  0.922047700000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.039329060000000,  0.845667940000000,  0.922047700000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.539329060000000,  0.845667940000000,  0.922047700000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.012334605000000,  0.139672215000000,  0.744618960000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.512334605000000,  0.139672215000000,  0.744618960000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.012334605000000,  0.639672215000000,  0.744618960000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.512334605000000,  0.639672215000000,  0.744618960000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.487665395000000,  0.360327785000000,  0.255381040000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.987665395000000,  0.360327785000000,  0.255381040000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 75    coordinates: [  0.487665395000000,  0.860327785000000,  0.255381040000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 76    coordinates: [  0.987665395000000,  0.860327785000000,  0.255381040000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 77    coordinates: [  0.460670940000000,  0.154332060000000,  0.077952300000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.960670940000000,  0.154332060000000,  0.077952300000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 79    coordinates: [  0.460670940000000,  0.654332060000000,  0.077952300000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 80    coordinates: [  0.960670940000000,  0.654332060000000,  0.077952300000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 81    coordinates: [  0.193661120000000,  0.039329060000000,  0.077952300000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.693661120000000,  0.039329060000000,  0.077952300000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 83    coordinates: [  0.193661120000000,  0.539329060000000,  0.077952300000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 84    coordinates: [  0.693661120000000,  0.539329060000000,  0.077952300000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 85    coordinates: [  0.139672215000000,  0.127337610000000,  0.255381040000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 86    coordinates: [  0.639672215000000,  0.127337610000000,  0.255381040000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 87    coordinates: [  0.139672215000000,  0.627337610000000,  0.255381040000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 88    coordinates: [  0.639672215000000,  0.627337610000000,  0.255381040000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 89    coordinates: [  0.372662390000000,  0.012334605000000,  0.255381040000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 90    coordinates: [  0.872662390000000,  0.012334605000000,  0.255381040000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 91    coordinates: [  0.372662390000000,  0.512334605000000,  0.255381040000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 92    coordinates: [  0.872662390000000,  0.512334605000000,  0.255381040000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 93    coordinates: [  0.345667940000000,  0.306338880000000,  0.077952300000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 94    coordinates: [  0.845667940000000,  0.306338880000000,  0.077952300000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 95    coordinates: [  0.345667940000000,  0.806338880000000,  0.077952300000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 96    coordinates: [  0.845667940000000,  0.806338880000000,  0.077952300000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 97    coordinates: [  0.320998725000000,  0.026994450000000,  0.588714370000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 98    coordinates: [  0.820998725000000,  0.026994450000000,  0.588714370000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 99    coordinates: [  0.320998725000000,  0.526994450000000,  0.588714370000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 100    coordinates: [  0.820998725000000,  0.526994450000000,  0.588714370000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 101    coordinates: [  0.294004275000000,  0.320998725000000,  0.411285630000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 102    coordinates: [  0.794004275000000,  0.320998725000000,  0.411285630000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 103    coordinates: [  0.294004275000000,  0.820998725000000,  0.411285630000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 104    coordinates: [  0.794004275000000,  0.820998725000000,  0.411285630000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 105    coordinates: [  0.026994450000000,  0.205995725000000,  0.411285630000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 106    coordinates: [  0.526994450000000,  0.205995725000000,  0.411285630000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 107    coordinates: [  0.026994450000000,  0.705995725000000,  0.411285630000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 108    coordinates: [  0.526994450000000,  0.705995725000000,  0.411285630000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 109    coordinates: [  0.473005550000000,  0.294004275000000,  0.588714370000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 110    coordinates: [  0.973005550000000,  0.294004275000000,  0.588714370000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 111    coordinates: [  0.473005550000000,  0.794004275000000,  0.588714370000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 112    coordinates: [  0.973005550000000,  0.794004275000000,  0.588714370000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 113    coordinates: [  0.205995725000000,  0.179001275000000,  0.588714370000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 114    coordinates: [  0.705995725000000,  0.179001275000000,  0.588714370000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 115    coordinates: [  0.205995725000000,  0.679001275000000,  0.588714370000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 116    coordinates: [  0.705995725000000,  0.679001275000000,  0.588714370000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 117    coordinates: [  0.179001275000000,  0.473005550000000,  0.411285630000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 118    coordinates: [  0.679001275000000,  0.473005550000000,  0.411285630000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 119    coordinates: [  0.179001275000000,  0.973005550000000,  0.411285630000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 120    coordinates: [  0.679001275000000,  0.973005550000000,  0.411285630000000 ]    mass: 15.999400    reduced_to: 69born_effective_charge:- # 1 (La)  - [  4.239761800000000, -0.282506730000000,  0.000000000000000 ]  - [  0.282506730000000,  4.239761800000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  4.359897130000000 ]- # 2 (La)  - [  4.239761800000000, -0.282506730000000,  0.000000000000000 ]  - [  0.282506730000000,  4.239761800000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  4.359897130000000 ]- # 3 (Bi)  - [  4.644734670000000,  0.135146560000000, -0.000000000000000 ]  - [ -0.135146560000000,  4.644734670000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.396076050000000 ]- # 4 (Bi)  - [  4.644734670000000,  0.135146560000000, -0.000000000000000 ]  - [ -0.135146560000000,  4.644734670000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.396076050000000 ]- # 5 (O)  - [ -2.581593400000000,  0.420384380000000, -0.248250950000000 ]  - [  0.322144270000000, -3.341404240000000, -0.829775740000000 ]  - [ -0.646334980000000, -0.482299270000000, -2.585324390000000 ]- # 6 (O)  - [ -3.472975866990132,  0.192495637948526, -0.594481395876411 ]  - [  0.094255526803083, -2.450021773009868,  0.629879498313025 ]  - [ -0.094515930104080,  0.800892148036560, -2.585324389999999 ]- # 7 (O)  - [ -2.829927193146018, -0.465519852959325,  0.842732345876410 ]  - [ -0.563759961467867, -3.093070446853981,  0.199896241686975 ]  - [  0.740850910104081, -0.318592878036560, -2.585324390000000 ]- # 8 (O)  - [ -2.829927193146018, -0.465519852959325,  0.842732345876410 ]  - [ -0.563759961467867, -3.093070446853981,  0.199896241686975 ]  - [  0.740850910104081, -0.318592878036560, -2.585324390000000 ]- # 9 (O)  - [ -3.472975866990132,  0.192495637948526, -0.594481395876411 ]  - [  0.094255526803083, -2.450021773009868,  0.629879498313025 ]  - [ -0.094515930104080,  0.800892148036560, -2.585324389999999 ]- # 10 (O)  - [ -2.581593400000000,  0.420384380000000, -0.248250950000000 ]  - [  0.322144270000000, -3.341404240000000, -0.829775740000000 ]  - [ -0.646334980000000, -0.482299270000000, -2.585324390000000 ]dielectric_constant:  - [  5.641018820000000,  0.000005660000000,  0.000000000000000 ]  - [ -0.000005670000000,  5.641018820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.165367950000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1186118700000000,  0.0006843100000000, -0.0011981400000000 ]  - [   0.0070549600000000,  0.0000076100000000, -0.0009472000000000 ]  - [   0.0006223900000000, -0.0037253500000000, -0.0011908500000000 ]  - [   0.0006021600000000,  0.0037066500000000, -0.0009750500000000 ]  - [  -0.0081380600000000,  0.0000088300000000,  0.0003441600000000 ]  - [   0.0043319400000000,  0.0003395800000000,  0.0003399000000000 ]  - [  -0.0000775100000000, -0.0028888700000000,  0.0005985800000000 ]  - [  -0.0006813700000000,  0.0025505700000000,  0.0001836600000000 ]  - [  -0.0000647800000000, -0.0004620300000000, -0.0031301900000000 ]  - [   0.0005791200000000,  0.0009349400000000,  0.0019253200000000 ]  - [  -0.0009493900000000,  0.0008009400000000,  0.0001051500000000 ]  - [   0.0012189800000000, -0.0004210400000000, -0.0003709800000000 ]  - [   0.0000680100000000,  0.0000152500000000,  0.0013046400000000 ]  - [  -0.0002520500000000,  0.0001638500000000,  0.0002109900000000 ]  - [  -0.0002166700000000, -0.0001801000000000,  0.0015919700000000 ]  - [   0.0002848700000000, -0.0000020700000000,  0.0010320400000000 ]  - [   0.0005878700000000,  0.0000856800000000,  0.0008695200000000 ]  - [  -0.0000773500000000, -0.0013096300000000, -0.0021660500000000 ]  - [   0.0012242200000000,  0.0004205100000000, -0.0003711000000000 ]  - [  -0.0009508000000000, -0.0000547500000000,  0.0001936100000000 ]  - [   0.0203479800000000,  0.0160929800000000,  0.0117733700000000 ]  - [   0.0214576500000000, -0.0158061200000000, -0.0080207700000000 ]  - [   0.0010208000000000,  0.0000056400000000,  0.0003638100000000 ]  - [  -0.0067369600000000, -0.0005960300000000, -0.0027763700000000 ]  - [  -0.0221663900000000, -0.0001710200000000,  0.0000318100000000 ]  - [   0.0035285600000000,  0.0002845300000000,  0.0001160100000000 ]  - [   0.0000951700000000, -0.0017355800000000, -0.0009789700000000 ]  - [   0.0000723700000000,  0.0022447700000000,  0.0006799800000000 ]  - [  -0.0008801200000000, -0.0001293500000000,  0.0000639700000000 ]  - [   0.0009099400000000,  0.0000819400000000, -0.0000419300000000 ]  - [   0.0000295900000000, -0.0004902900000000, -0.0000550100000000 ]  - [  -0.0000246900000000,  0.0005592900000000,  0.0002873900000000 ]  - [   0.0103656100000000, -0.0161317200000000, -0.0100570200000000 ]  - [   0.0102645700000000,  0.0079815000000000,  0.0063329000000000 ]  - [  -0.0105633900000000, -0.0042131000000000,  0.0035862000000000 ]  - [   0.0047216800000000,  0.0002631100000000, -0.0000592600000000 ]  - [   0.0042944000000000, -0.0025887700000000,  0.0047462600000000 ]  - [   0.0053315600000000,  0.0078480900000000, -0.0066112200000000 ]  - [  -0.0042455500000000,  0.0035594900000000,  0.0020235600000000 ]  - [   0.0016674100000000, -0.0005554000000000,  0.0000524300000000 ]  - [   0.0000340000000000,  0.0003342100000000, -0.0006468300000000 ]  - [  -0.0000512600000000, -0.0004122600000000,  0.0005007500000000 ]  - [   0.0006745400000000, -0.0000427600000000, -0.0000576900000000 ]  - [  -0.0006565000000000,  0.0000326400000000, -0.0000321300000000 ]  - [   0.0113563300000000,  0.0142511300000000, -0.0108843500000000 ]  - [   0.0111890300000000, -0.0055544100000000,  0.0084704800000000 ]  - [   0.0028473600000000, -0.0011120500000000,  0.0000630100000000 ]  - [  -0.0058509500000000,  0.0045274300000000,  0.0026701800000000 ]  - [   0.0021050100000000, -0.0002111200000000, -0.0011957500000000 ]  - [  -0.0017691800000000,  0.0002050900000000,  0.0018871600000000 ]  - [   0.0006236900000000, -0.0011247100000000, -0.0015974600000000 ]  - [  -0.0003314000000000,  0.0002512300000000,  0.0002095200000000 ]  - [  -0.0004187300000000,  0.0001526400000000, -0.0002025700000000 ]  - [   0.0001940500000000, -0.0003096500000000,  0.0000667300000000 ]  - [   0.0001311500000000,  0.0000618700000000, -0.0001097100000000 ]  - [  -0.0005076800000000,  0.0000485300000000, -0.0000096500000000 ]  - [   0.0004188900000000,  0.0001739200000000, -0.0001999000000000 ]  - [  -0.0003950400000000,  0.0000925700000000,  0.0000919900000000 ]  - [   0.0003752200000000,  0.0005728000000000, -0.0001330400000000 ]  - [  -0.0001142900000000, -0.0002395300000000, -0.0000590500000000 ]  - [  -0.0001212900000000,  0.0010961400000000, -0.0011519600000000 ]  - [  -0.0012712300000000, -0.0024812900000000,  0.0028113900000000 ]  - [   0.0021274100000000, -0.0001826200000000,  0.0000538900000000 ]  - [  -0.0006896700000000, -0.0000943000000000,  0.0000009900000000 ]  - [  -0.0010364800000000, -0.0001478800000000, -0.0010285000000000 ]  - [   0.0026337600000000, -0.0001837800000000,  0.0013256500000000 ]  - [   0.0003014200000000, -0.0007794200000000, -0.0005417000000000 ]  - [  -0.0003287200000000,  0.0003998600000000, -0.0000087100000000 ]  - [  -0.0002203600000000, -0.0001003700000000, -0.0001453300000000 ]  - [   0.0004394900000000, -0.0000208100000000,  0.0000982700000000 ]  - [  -0.0000939200000000, -0.0002496500000000, -0.0001007600000000 ]  - [   0.0001987200000000, -0.0001394400000000, -0.0001414500000000 ]  - [   0.0087247300000000,  0.0049681200000000,  0.0018412900000000 ]  - [  -0.0033617800000000,  0.0003086300000000, -0.0006188100000000 ]  - [  -0.0031232600000000,  0.0041176200000000, -0.0004236000000000 ]  - [   0.0013142500000000, -0.0071337600000000,  0.0010280800000000 ]  - [   0.0114296400000000, -0.0024870000000000,  0.0054629700000000 ]  - [  -0.0045457800000000,  0.0018905400000000, -0.0023179100000000 ]  - [  -0.0002810000000000,  0.0003044000000000,  0.0001638500000000 ]  - [  -0.0004458600000000, -0.0008028400000000, -0.0001037700000000 ]  - [   0.0128107600000000,  0.0014403700000000, -0.0036405700000000 ]  - [  -0.0042855200000000, -0.0005500700000000,  0.0013946100000000 ]  - [  -0.0001025800000000,  0.0014179400000000,  0.0002252100000000 ]  - [   0.0005621800000000, -0.0020563800000000, -0.0002578000000000 ]  - [   0.0255011600000000,  0.0048634300000000, -0.0037117600000000 ]  - [  -0.0063567800000000, -0.0010630900000000, -0.0013474600000000 ]  - [  -0.0007879100000000,  0.0005712400000000,  0.0003677400000000 ]  - [   0.0001241500000000, -0.0012841300000000,  0.0002657300000000 ]  - [   0.0184894000000000, -0.0107419300000000,  0.0027317900000000 ]  - [  -0.0057060900000000, -0.0013612000000000,  0.0003505800000000 ]  - [   0.0032091900000000,  0.0025492000000000,  0.0005033800000000 ]  - [  -0.0013888100000000, -0.0017677600000000,  0.0004612600000000 ]  - [   0.0087678900000000,  0.0006261900000000, -0.0024415300000000 ]  - [  -0.0019382200000000,  0.0001947100000000, -0.0003110000000000 ]  - [   0.0016886200000000,  0.0039495600000000,  0.0023963200000000 ]  - [  -0.0012880600000000, -0.0039853200000000, -0.0017468500000000 ]  - [   0.0003619100000000,  0.0000730900000000, -0.0000285300000000 ]  - [  -0.0005199400000000,  0.0001322000000000,  0.0001522800000000 ]  - [   0.0003053000000000,  0.0009923000000000,  0.0005609400000000 ]  - [  -0.0003999300000000, -0.0007167700000000, -0.0004921600000000 ]  - [   0.0022466300000000,  0.0027016400000000,  0.0037042900000000 ]  - [  -0.0028515000000000, -0.0002113000000000, -0.0020398600000000 ]  - [   0.0013603300000000,  0.0023985900000000, -0.0014616700000000 ]  - [  -0.0041070800000000, -0.0038707400000000,  0.0006015100000000 ]  - [  -0.0031825800000000,  0.0011282800000000,  0.0034738700000000 ]  - [  -0.0008263500000000, -0.0013522700000000, -0.0050575900000000 ]  - [   0.0016136400000000,  0.0014714600000000, -0.0024453800000000 ]  - [  -0.0002204200000000, -0.0013651900000000,  0.0001812400000000 ]  - [   0.0009670700000000, -0.0000089500000000, -0.0004321800000000 ]  - [  -0.0011709000000000, -0.0003095400000000,  0.0005677100000000 ]  - [  -0.0001293800000000,  0.0002341000000000, -0.0000054100000000 ]  - [   0.0000227700000000, -0.0006153800000000,  0.0000029700000000 ]  - [   0.0010778900000000, -0.0004811000000000,  0.0005636500000000 ]  - [  -0.0007371600000000,  0.0004448000000000, -0.0004656300000000 ]  - [   0.0000572200000000,  0.0001640200000000,  0.0000237200000000 ]  - [   0.0002576300000000, -0.0001475900000000, -0.0000449400000000 ]  - [  -0.0018267100000000,  0.0040658800000000,  0.0043583900000000 ]  - [   0.0004516900000000, -0.0025989900000000, -0.0021284200000000 ]  - [   0.0044704600000000, -0.0024200300000000,  0.0012240200000000 ]  - [  -0.0040691300000000,  0.0003301400000000, -0.0008951000000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.1197818900000000,  0.0006829900000000, -0.0012106300000000 ]  - [  -0.0070687900000000,  0.0000012100000000, -0.0011339900000000 ]  - [  -0.0006140900000000,  0.0037206400000000, -0.0008823200000000 ]  - [  -0.0006248600000000, -0.0037339800000000, -0.0010962300000000 ]  - [   0.0081549300000000,  0.0000082000000000,  0.0003434000000000 ]  - [  -0.0043496500000000, -0.0003451300000000,  0.0004167400000000 ]  - [   0.0000917100000000,  0.0029071900000000,  0.0001453300000000 ]  - [   0.0006746200000000, -0.0025604700000000,  0.0005602800000000 ]  - [   0.0000784300000000,  0.0004597100000000,  0.0024108000000000 ]  - [  -0.0005843900000000, -0.0009330100000000, -0.0026656100000000 ]  - [   0.0009552300000000, -0.0008027400000000, -0.0008403500000000 ]  - [  -0.0012240600000000,  0.0004143600000000, -0.0003685500000000 ]  - [  -0.0000642300000000, -0.0000168600000000,  0.0007658900000000 ]  - [   0.0002439400000000, -0.0001634800000000,  0.0018565700000000 ]  - [   0.0002193900000000,  0.0001810100000000,  0.0004820600000000 ]  - [  -0.0002840000000000, -0.0000017500000000,  0.0010306000000000 ]  - [  -0.0005758000000000, -0.0000828400000000, -0.0016124600000000 ]  - [   0.0000658100000000,  0.0013106700000000,  0.0014301800000000 ]  - [  -0.0012184000000000, -0.0004163500000000, -0.0003701500000000 ]  - [   0.0009519700000000,  0.0000420800000000, -0.0009189600000000 ]  - [  -0.0205723200000000, -0.0163453200000000, -0.0112264900000000 ]  - [  -0.0212473400000000,  0.0156037900000000,  0.0086328200000000 ]  - [  -0.0010220300000000,  0.0000058500000000,  0.0003618900000000 ]  - [   0.0067441600000000,  0.0004325100000000,  0.0035650400000000 ]  - [   0.0221161800000000,  0.0002271800000000,  0.0000302000000000 ]  - [  -0.0035379500000000, -0.0002737900000000, -0.0002493800000000 ]  - [  -0.0000894100000000,  0.0017297300000000,  0.0008637600000000 ]  - [  -0.0000699800000000, -0.0022591500000000, -0.0007990600000000 ]  - [   0.0008826000000000,  0.0001304900000000,  0.0000657100000000 ]  - [  -0.0009123700000000, -0.0000822400000000,  0.0001706500000000 ]  - 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