# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0308d816-09d7-4b3e-b7b9-e53508ad1fe5/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 Al4Bi2O9 / Pbam (55) / materials id 23426](https://mdr.nims.go.jp/datasets/ac10f988-09f5-4a7b-825e-b1a54337e0bb)

## 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: "Pbam"  number: 55  Hall_symbol: "-P 2 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.677205800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.161711360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.709513270000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.354204790000000,  0.934244750000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.645795210000000,  0.065755250000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.854204790000000,  0.565755250000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.145795210000000,  0.434244750000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.362448630000000,  0.913086370000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.637551370000000,  0.086913630000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.862448630000000,  0.586913630000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.137551370000000,  0.413086370000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.875724840000000,  0.293114040000000,  0.249457700000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.124275160000000,  0.706885960000000,  0.249457700000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.375724840000000,  0.206885960000000,  0.750542300000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.624275160000000,  0.793114040000000,  0.750542300000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.375724840000000,  0.206885960000000,  0.249457700000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.624275160000000,  0.793114040000000,  0.249457700000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.875724840000000,  0.293114040000000,  0.750542300000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.124275160000000,  0.706885960000000,  0.750542300000000 ]    mass: 15.999400  - symbol: Al # 19    coordinates: [  0.147631060000000,  0.837369150000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 20    coordinates: [  0.852368940000000,  0.162630850000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 21    coordinates: [  0.647631060000000,  0.662630850000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 22    coordinates: [  0.352368940000000,  0.337369150000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.259954570000000 ]    mass: 26.981539  - symbol: Al # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.740045430000000 ]    mass: 26.981539  - symbol: Al # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.740045430000000 ]    mass: 26.981539  - symbol: Al # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.259954570000000 ]    mass: 26.981539  - symbol: Bi # 27    coordinates: [  0.334494360000000,  0.667421110000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 28    coordinates: [  0.665505640000000,  0.332578890000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 29    coordinates: [  0.834494360000000,  0.832578890000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 30    coordinates: [  0.165505640000000,  0.167421110000000,  0.000000000000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [     0.130255724029177,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.122523323343794,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.175146278274610 ] # c*unit_cell:  lattice:  - [     7.677205800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.161711360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.709513270000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.354204790000000,  0.934244750000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.645795210000000,  0.065755250000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.854204790000000,  0.565755250000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.145795210000000,  0.434244750000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.362448630000000,  0.913086370000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.637551370000000,  0.086913630000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.862448630000000,  0.586913630000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.137551370000000,  0.413086370000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.875724840000000,  0.293114040000000,  0.249457700000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.124275160000000,  0.706885960000000,  0.249457700000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.375724840000000,  0.206885960000000,  0.750542300000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.624275160000000,  0.793114040000000,  0.750542300000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.375724840000000,  0.206885960000000,  0.249457700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.624275160000000,  0.793114040000000,  0.249457700000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.875724840000000,  0.293114040000000,  0.750542300000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.124275160000000,  0.706885960000000,  0.750542300000000 ]    mass: 15.999400    reduced_to: 18  - symbol: Al # 19    coordinates: [  0.147631060000000,  0.837369150000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 20    coordinates: [  0.852368940000000,  0.162630850000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 20  - symbol: Al # 21    coordinates: [  0.647631060000000,  0.662630850000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 21  - symbol: Al # 22    coordinates: [  0.352368940000000,  0.337369150000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 22  - symbol: Al # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.259954570000000 ]    mass: 26.981539    reduced_to: 23  - symbol: Al # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.740045430000000 ]    mass: 26.981539    reduced_to: 24  - symbol: Al # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.740045430000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.259954570000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Bi # 27    coordinates: [  0.334494360000000,  0.667421110000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 28    coordinates: [  0.665505640000000,  0.332578890000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 28  - symbol: Bi # 29    coordinates: [  0.834494360000000,  0.832578890000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 30    coordinates: [  0.165505640000000,  0.167421110000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 30supercell:  lattice:  - [    15.354411600000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.161711360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.419026540000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.177102395000000,  0.934244750000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.677102395000000,  0.934244750000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.177102395000000,  0.934244750000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.677102395000000,  0.934244750000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.322897605000000,  0.065755250000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.822897605000000,  0.065755250000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.322897605000000,  0.065755250000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.822897605000000,  0.065755250000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.427102395000000,  0.565755250000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.927102395000000,  0.565755250000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.427102395000000,  0.565755250000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.927102395000000,  0.565755250000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.072897605000000,  0.434244750000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.572897605000000,  0.434244750000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.072897605000000,  0.434244750000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.572897605000000,  0.434244750000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.181224315000000,  0.913086370000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.681224315000000,  0.913086370000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.181224315000000,  0.913086370000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.681224315000000,  0.913086370000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.318775685000000,  0.086913630000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.818775685000000,  0.086913630000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.318775685000000,  0.086913630000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.818775685000000,  0.086913630000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.431224315000000,  0.586913630000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.931224315000000,  0.586913630000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.431224315000000,  0.586913630000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.931224315000000,  0.586913630000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.068775685000000,  0.413086370000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.568775685000000,  0.413086370000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.068775685000000,  0.413086370000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.568775685000000,  0.413086370000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.437862420000000,  0.293114040000000,  0.124728850000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.937862420000000,  0.293114040000000,  0.124728850000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.437862420000000,  0.293114040000000,  0.624728850000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.937862420000000,  0.293114040000000,  0.624728850000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.062137580000000,  0.706885960000000,  0.124728850000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.562137580000000,  0.706885960000000,  0.124728850000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.062137580000000,  0.706885960000000,  0.624728850000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.562137580000000,  0.706885960000000,  0.624728850000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.187862420000000,  0.206885960000000,  0.375271150000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.687862420000000,  0.206885960000000,  0.375271150000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.187862420000000,  0.206885960000000,  0.875271150000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.687862420000000,  0.206885960000000,  0.875271150000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.312137580000000,  0.793114040000000,  0.375271150000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.812137580000000,  0.793114040000000,  0.375271150000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.312137580000000,  0.793114040000000,  0.875271150000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.812137580000000,  0.793114040000000,  0.875271150000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.187862420000000,  0.206885960000000,  0.124728850000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.687862420000000,  0.206885960000000,  0.124728850000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.187862420000000,  0.206885960000000,  0.624728850000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.687862420000000,  0.206885960000000,  0.624728850000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.312137580000000,  0.793114040000000,  0.124728850000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.812137580000000,  0.793114040000000,  0.124728850000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.312137580000000,  0.793114040000000,  0.624728850000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.812137580000000,  0.793114040000000,  0.624728850000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.437862420000000,  0.293114040000000,  0.375271150000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.937862420000000,  0.293114040000000,  0.375271150000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.437862420000000,  0.293114040000000,  0.875271150000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.937862420000000,  0.293114040000000,  0.875271150000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.062137580000000,  0.706885960000000,  0.375271150000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.562137580000000,  0.706885960000000,  0.375271150000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.062137580000000,  0.706885960000000,  0.875271150000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.562137580000000,  0.706885960000000,  0.875271150000000 ]    mass: 15.999400    reduced_to: 69  - symbol: Al # 73    coordinates: [  0.073815530000000,  0.837369150000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 74    coordinates: [  0.573815530000000,  0.837369150000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 75    coordinates: [  0.073815530000000,  0.837369150000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 76    coordinates: [  0.573815530000000,  0.837369150000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 77    coordinates: [  0.426184470000000,  0.162630850000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 77  - symbol: Al # 78    coordinates: [  0.926184470000000,  0.162630850000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 77  - symbol: Al # 79    coordinates: [  0.426184470000000,  0.162630850000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 77  - symbol: Al # 80    coordinates: [  0.926184470000000,  0.162630850000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 77  - symbol: Al # 81    coordinates: [  0.323815530000000,  0.662630850000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 81  - symbol: Al # 82    coordinates: [  0.823815530000000,  0.662630850000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 81  - symbol: Al # 83    coordinates: [  0.323815530000000,  0.662630850000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 81  - symbol: Al # 84    coordinates: [  0.823815530000000,  0.662630850000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 81  - symbol: Al # 85    coordinates: [  0.176184470000000,  0.337369150000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 85  - symbol: Al # 86    coordinates: [  0.676184470000000,  0.337369150000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 85  - symbol: Al # 87    coordinates: [  0.176184470000000,  0.337369150000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 85  - symbol: Al # 88    coordinates: [  0.676184470000000,  0.337369150000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 85  - symbol: Al # 89    coordinates: [  0.000000000000000,  0.500000000000000,  0.129977285000000 ]    mass: 26.981539    reduced_to: 89  - symbol: Al # 90    coordinates: [  0.500000000000000,  0.500000000000000,  0.129977285000000 ]    mass: 26.981539    reduced_to: 89  - symbol: Al # 91    coordinates: [  0.000000000000000,  0.500000000000000,  0.629977285000000 ]    mass: 26.981539    reduced_to: 89  - symbol: Al # 92    coordinates: [  0.500000000000000,  0.500000000000000,  0.629977285000000 ]    mass: 26.981539    reduced_to: 89  - symbol: Al # 93    coordinates: [  0.250000000000000,  0.000000000000000,  0.370022715000000 ]    mass: 26.981539    reduced_to: 93  - symbol: Al # 94    coordinates: [  0.750000000000000,  0.000000000000000,  0.370022715000000 ]    mass: 26.981539    reduced_to: 93  - symbol: Al # 95    coordinates: [  0.250000000000000,  0.000000000000000,  0.870022715000000 ]    mass: 26.981539    reduced_to: 93  - symbol: Al # 96    coordinates: [  0.750000000000000,  0.000000000000000,  0.870022715000000 ]    mass: 26.981539    reduced_to: 93  - symbol: Al # 97    coordinates: [  0.000000000000000,  0.500000000000000,  0.370022715000000 ]    mass: 26.981539    reduced_to: 97  - symbol: Al # 98    coordinates: [  0.500000000000000,  0.500000000000000,  0.370022715000000 ]    mass: 26.981539    reduced_to: 97  - symbol: Al # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.870022715000000 ]    mass: 26.981539    reduced_to: 97  - symbol: Al # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.870022715000000 ]    mass: 26.981539    reduced_to: 97  - symbol: Al # 101    coordinates: [  0.250000000000000,  0.000000000000000,  0.129977285000000 ]    mass: 26.981539    reduced_to: 101  - symbol: Al # 102    coordinates: [  0.750000000000000,  0.000000000000000,  0.129977285000000 ]    mass: 26.981539    reduced_to: 101  - symbol: Al # 103    coordinates: [  0.250000000000000,  0.000000000000000,  0.629977285000000 ]    mass: 26.981539    reduced_to: 101  - symbol: Al # 104    coordinates: [  0.750000000000000,  0.000000000000000,  0.629977285000000 ]    mass: 26.981539    reduced_to: 101  - symbol: Bi # 105    coordinates: [  0.167247180000000,  0.667421110000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 105  - symbol: Bi # 106    coordinates: [  0.667247180000000,  0.667421110000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 105  - symbol: Bi # 107    coordinates: [  0.167247180000000,  0.667421110000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 105  - symbol: Bi # 108    coordinates: [  0.667247180000000,  0.667421110000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 105  - symbol: Bi # 109    coordinates: [  0.332752820000000,  0.332578890000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 110    coordinates: [  0.832752820000000,  0.332578890000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 111    coordinates: [  0.332752820000000,  0.332578890000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 112    coordinates: [  0.832752820000000,  0.332578890000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 113    coordinates: [  0.417247180000000,  0.832578890000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 113  - symbol: Bi # 114    coordinates: [  0.917247180000000,  0.832578890000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 113  - symbol: Bi # 115    coordinates: [  0.417247180000000,  0.832578890000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 113  - symbol: Bi # 116    coordinates: [  0.917247180000000,  0.832578890000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 113  - symbol: Bi # 117    coordinates: [  0.082752820000000,  0.167421110000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 117  - symbol: Bi # 118    coordinates: [  0.582752820000000,  0.167421110000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 117  - symbol: Bi # 119    coordinates: [  0.082752820000000,  0.167421110000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 117  - symbol: Bi # 120    coordinates: [  0.582752820000000,  0.167421110000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 117born_effective_charge:- # 1 (O)  - [ -1.920530490000000,  0.083494610000000,  0.000000000000000 ]  - [  0.509708390000000, -3.665151350000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.545648230000000 ]- # 2 (O)  - [ -1.920530490000000,  0.083494610000000,  0.000000000000000 ]  - [  0.509708390000000, -3.665151350000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.545648230000001 ]- # 3 (O)  - [ -1.920530490000000, -0.083494610000000,  0.000000000000000 ]  - [ -0.509708390000000, -3.665151350000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.545648230000001 ]- # 4 (O)  - [ -1.920530490000000, -0.083494610000000,  0.000000000000000 ]  - [ -0.509708390000000, -3.665151350000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.545648230000001 ]- # 5 (O)  - [ -2.221449890000000, -0.206262070000000,  0.000000000000000 ]  - [ -0.352675860000000, -1.609484250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.237062910000000 ]- # 6 (O)  - [ -2.221449890000000, -0.206262070000000,  0.000000000000000 ]  - [ -0.352675860000000, -1.609484250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.237062910000000 ]- # 7 (O)  - [ -2.221449890000000,  0.206262070000000,  0.000000000000000 ]  - [  0.352675860000000, -1.609484250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.237062910000000 ]- # 8 (O)  - [ -2.221449890000000,  0.206262070000000,  0.000000000000000 ]  - [  0.352675860000000, -1.609484250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.237062910000000 ]- # 9 (O)  - [ -2.372665860000000,  0.125218380000000, -0.346159600000000 ]  - [ -0.054982230000000, -1.946824380000000,  0.328579530000000 ]  - [ -0.447404290000000,  0.329536000000000, -2.255898450000000 ]- # 10 (O)  - [ -2.372665860000000,  0.125218380000000,  0.346159600000000 ]  - [ -0.054982230000000, -1.946824380000000, -0.328579530000000 ]  - [  0.447404290000000, -0.329536000000000, -2.255898450000000 ]- # 11 (O)  - [ -2.372665860000000, -0.125218380000000,  0.346159600000000 ]  - [  0.054982230000000, -1.946824380000000,  0.328579530000000 ]  - [  0.447404290000000,  0.329536000000000, -2.255898450000000 ]- # 12 (O)  - [ -2.372665860000000, -0.125218380000000, -0.346159600000000 ]  - [  0.054982230000000, -1.946824380000000, -0.328579530000000 ]  - [ -0.447404290000000, -0.329536000000000, -2.255898450000000 ]- # 13 (O)  - [ -2.140077960000000,  0.604712770000000,  0.000000000000000 ]  - [  0.446384810000000, -2.280802020000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.159692310000000 ]- # 14 (O)  - [ -2.140077960000000, -0.604712770000000,  0.000000000000000 ]  - [ -0.446384810000000, -2.280802020000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.159692310000000 ]- # 15 (O)  - [ -2.372665860000000, -0.125218380000000, -0.346159600000000 ]  - [  0.054982230000000, -1.946824380000000, -0.328579530000000 ]  - [ -0.447404290000000, -0.329536000000000, -2.255898450000000 ]- # 16 (O)  - [ -2.372665860000000, -0.125218380000000,  0.346159600000000 ]  - [  0.054982230000000, -1.946824380000000,  0.328579530000000 ]  - [  0.447404290000000,  0.329536000000000, -2.255898450000000 ]- # 17 (O)  - [ -2.372665860000000,  0.125218380000000,  0.346159600000000 ]  - [ -0.054982230000000, -1.946824380000000, -0.328579530000000 ]  - [  0.447404290000000, -0.329536000000000, -2.255898450000000 ]- # 18 (O)  - [ -2.372665860000000,  0.125218380000000, -0.346159600000000 ]  - [ -0.054982230000000, -1.946824380000000,  0.328579530000000 ]  - [ -0.447404290000000,  0.329536000000000, -2.255898450000000 ]- # 19 (Al)  - [  2.618040440000000, -0.079754000000000,  0.000000000000000 ]  - [  0.063229460000000,  2.779597930000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.120181140000001 ]- # 20 (Al)  - [  2.618040440000000, -0.079754000000000,  0.000000000000000 ]  - [  0.063229460000000,  2.779597930000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.120181140000001 ]- # 21 (Al)  - [  2.618040440000000,  0.079754000000000,  0.000000000000000 ]  - [ -0.063229460000000,  2.779597930000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.120181140000001 ]- # 22 (Al)  - [  2.618040440000000,  0.079754000000000,  0.000000000000000 ]  - [ -0.063229460000000,  2.779597930000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.120181140000001 ]- # 23 (Al)  - [  2.796252140000000,  0.339366570000000,  0.000000000000000 ]  - [ -0.128667440000000,  2.768995570000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.089187080000000 ]- # 24 (Al)  - [  2.796252140000000, -0.339366570000000,  0.000000000000000 ]  - [  0.128667440000000,  2.768995570000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.089187080000001 ]- # 25 (Al)  - [  2.796252140000000,  0.339366570000000,  0.000000000000000 ]  - [ -0.128667440000000,  2.768995570000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.089187080000001 ]- # 26 (Al)  - [  2.796252140000000, -0.339366570000000,  0.000000000000000 ]  - [  0.128667440000000,  2.768995570000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.089187080000001 ]- # 27 (Bi)  - [  4.543058510000000,  0.842285750000000,  0.000000000000000 ]  - [  1.202152730000000,  4.760091870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.164985970000000 ]- # 28 (Bi)  - [  4.543058510000000,  0.842285750000000,  0.000000000000000 ]  - [  1.202152730000000,  4.760091870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.164985970000001 ]- # 29 (Bi)  - [  4.543058510000000, -0.842285750000000,  0.000000000000000 ]  - [ -1.202152730000000,  4.760091870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.164985970000001 ]- # 30 (Bi)  - [  4.543058510000000, -0.842285750000000,  0.000000000000000 ]  - [ -1.202152730000000,  4.760091870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.164985970000001 ]dielectric_constant:  - [  4.502892860000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.507010270000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.118068560000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1226634700000000, -0.0155514200000000,  0.0000000000000000 ]  - [   0.0009393300000000, -0.0003415800000000,  0.0000000000000000 ]  - [  -0.0013372900000000, -0.0003586200000000,  0.0000000000000000 ]  - [   0.0002063900000000, -0.0003742500000000,  0.0000000000000000 ]  - [   0.0351695300000000,  0.0264395300000000,  0.0000000000000000 ]  - [   0.0021201100000000,  0.0004534300000000,  0.0000000000000000 ]  - [  -0.0000876100000000,  0.0004564900000000,  0.0000000000000000 ]  - [   0.0010181900000000,  0.0003446100000000,  0.0000000000000000 ]  - [   0.0012478100000000, -0.0012853200000000,  0.0000000000000000 ]  - [   0.0012466300000000,  0.0004395300000000,  0.0000000000000000 ]  - [  -0.0003940600000000,  0.0003296300000000,  0.0000000000000000 ]  - [  -0.0003914900000000,  0.0003748300000000,  0.0000000000000000 ]  - [  -0.0038347000000000, -0.0157509000000000,  0.0000000000000000 ]  - [   0.0019620400000000, -0.0003957500000000,  0.0000000000000000 ]  - [  -0.0000369700000000, -0.0003132800000000,  0.0000000000000000 ]  - [   0.0009816400000000, -0.0003334700000000,  0.0000000000000000 ]  - [  -0.0042537200000000, -0.0007467200000000, -0.0012118500000000 ]  - [   0.0014427800000000,  0.0000222300000000, -0.0000197900000000 ]  - [  -0.0042537200000000, -0.0007467200000000,  0.0012118500000000 ]  - [   0.0014427800000000,  0.0000222300000000,  0.0000197900000000 ]  - [  -0.0012996400000000,  0.0008217900000000,  0.0022521000000000 ]  - [   0.0008844300000000,  0.0003418700000000, -0.0004026200000000 ]  - [  -0.0012996400000000,  0.0008217900000000, -0.0022521000000000 ]  - [   0.0008844300000000,  0.0003418700000000,  0.0004026200000000 ]  - [   0.0013704200000000, -0.0006859600000000,  0.0015453800000000 ]  - [   0.0012929600000000,  0.0000084200000000, -0.0012876900000000 ]  - [   0.0013704200000000, -0.0006859600000000, -0.0015453800000000 ]  - [   0.0012929600000000,  0.0000084200000000,  0.0012876900000000 ]  - [  -0.0013860100000000,  0.0007325800000000, -0.0013907800000000 ]  - [   0.0009242200000000, -0.0003371600000000,  0.0004341700000000 ]  - [  -0.0013860100000000,  0.0007325800000000,  0.0013907800000000 ]  - [   0.0009242200000000, -0.0003371600000000, -0.0004341700000000 ]  - [   0.0002734100000000,  0.0009363700000000,  0.0010949200000000 ]  - [   0.0018135700000000, -0.0015010300000000, -0.0018292700000000 ]  - [  -0.0011794900000000, -0.0001489900000000, -0.0009187400000000 ]  - [  -0.0010011700000000, -0.0002379000000000,  0.0006136700000000 ]  - [   0.0035032700000000,  0.0068764000000000, -0.0035842700000000 ]  - [   0.0031667000000000, -0.0000466000000000,  0.0000240200000000 ]  - [   0.0003603900000000,  0.0002314500000000,  0.0009431900000000 ]  - [   0.0020645300000000,  0.0001853000000000, -0.0006688300000000 ]  - [  -0.0025082000000000,  0.0002425700000000,  0.0003398200000000 ]  - [  -0.0003385400000000,  0.0002183600000000,  0.0000697900000000 ]  - [  -0.0074338600000000,  0.0022074600000000, -0.0003641200000000 ]  - [   0.0003970800000000,  0.0003556500000000, -0.0000414100000000 ]  - [   0.0003635300000000, -0.0001127200000000,  0.0012677800000000 ]  - [   0.0020071800000000, -0.0002436000000000, -0.0000222500000000 ]  - [   0.0099703500000000, -0.0088896000000000, -0.0085709600000000 ]  - [   0.0028977600000000, -0.0000302500000000,  0.0007660300000000 ]  - [   0.0001263500000000, -0.0001775700000000, -0.0014273500000000 ]  - [   0.0009591200000000, -0.0001015000000000,  0.0007741600000000 ]  - [   0.0001263500000000, -0.0001775700000000,  0.0014273500000000 ]  - [   0.0009591200000000, -0.0001015000000000, -0.0007741600000000 ]  - [  -0.0018495900000000, -0.0010959100000000,  0.0006060600000000 ]  - [   0.0011486500000000,  0.0002773400000000, -0.0001727400000000 ]  - [  -0.0018495900000000, -0.0010959100000000, -0.0006060600000000 ]  - [   0.0011486500000000,  0.0002773400000000,  0.0001727400000000 ]  - [  -0.0074338600000000,  0.0022074600000000,  0.0003641200000000 ]  - [   0.0003970800000000,  0.0003556500000000,  0.0000414100000000 ]  - [  -0.0025082000000000,  0.0002425700000000, -0.0003398200000000 ]  - [  -0.0003385400000000,  0.0002183600000000, -0.0000697900000000 ]  - [   0.0099703500000000, -0.0088896000000000,  0.0085709600000000 ]  - [   0.0028977600000000, -0.0000302500000000, -0.0007660300000000 ]  - [   0.0003635300000000, -0.0001127200000000, -0.0012677800000000 ]  - [   0.0020071800000000, -0.0002436000000000,  0.0000222500000000 ]  - [  -0.0011794900000000, -0.0001489900000000,  0.0009187400000000 ]  - [  -0.0010011700000000, -0.0002379000000000, -0.0006136700000000 ]  - [   0.0002734100000000,  0.0009363700000000, -0.0010949200000000 ]  - [   0.0018135700000000, -0.0015010300000000,  0.0018292700000000 ]  - [   0.0003603900000000,  0.0002314500000000, -0.0009431900000000 ]  - [   0.0020645300000000,  0.0001853000000000,  0.0006688300000000 ]  - [   0.0035032700000000,  0.0068764000000000,  0.0035842700000000 ]  - [   0.0031667000000000, -0.0000466000000000, -0.0000240200000000 ]  - [   0.0017533300000000,  0.0009991100000000,  0.0047925500000000 ]  - [  -0.0009247500000000,  0.0002715000000000, -0.0005626800000000 ]  - [   0.0017533300000000,  0.0009991100000000, -0.0047925500000000 ]  - [  -0.0009247500000000,  0.0002715000000000,  0.0005626800000000 ]  - [  -0.0011952000000000, -0.0004581400000000, -0.0019120200000000 ]  - 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