# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e7953df3-aba9-4963-990b-a5a4a8abf825/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 Ga4Bi2O9 / Pbam (55) / materials id 23519](https://mdr.nims.go.jp/datasets/59f271a1-91e6-4fab-8bfe-01d787ad0f88)

## 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:  - [     7.883675050000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.353694070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.928369070000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.873325180000000,  0.208792280000000,  0.241329200000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.126674820000000,  0.791207720000000,  0.241329200000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.373325180000000,  0.291207720000000,  0.758670800000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.626674820000000,  0.708792280000000,  0.758670800000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.126674820000000,  0.791207720000000,  0.758670800000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.873325180000000,  0.208792280000000,  0.758670800000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.626674820000000,  0.708792280000000,  0.241329200000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.373325180000000,  0.291207720000000,  0.241329200000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.368028500000000,  0.593282670000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.631971500000000,  0.406717330000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.151758290000000,  0.064972860000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.848241710000000,  0.935027140000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.651758290000000,  0.435027140000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.348241710000000,  0.564972860000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.131971500000000,  0.093282670000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.868028500000000,  0.906717330000000,  0.500000000000000 ]    mass: 15.999400  - symbol: Ga # 19    coordinates: [  0.147457860000000,  0.664786400000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 20    coordinates: [  0.852542140000000,  0.335213600000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 21    coordinates: [  0.647457860000000,  0.835213600000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 22    coordinates: [  0.352542140000000,  0.164786400000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.257650250000000 ]    mass: 69.723000  - symbol: Ga # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.742349750000000 ]    mass: 69.723000  - symbol: Ga # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.742349750000000 ]    mass: 69.723000  - symbol: Ga # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.257650250000000 ]    mass: 69.723000  - symbol: Bi # 27    coordinates: [  0.329379500000000,  0.827991350000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 28    coordinates: [  0.670620500000000,  0.172008650000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 29    coordinates: [  0.829379500000000,  0.672008650000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 30    coordinates: [  0.170620500000000,  0.327991350000000,  0.000000000000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [     0.126844396002851,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.119707520004979,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.168680456326583 ] # c*unit_cell:  lattice:  - [     7.883675050000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.353694070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.928369070000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.873325180000000,  0.208792280000000,  0.241329200000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.126674820000000,  0.791207720000000,  0.241329200000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.373325180000000,  0.291207720000000,  0.758670800000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.626674820000000,  0.708792280000000,  0.758670800000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.126674820000000,  0.791207720000000,  0.758670800000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.873325180000000,  0.208792280000000,  0.758670800000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.626674820000000,  0.708792280000000,  0.241329200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.373325180000000,  0.291207720000000,  0.241329200000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.368028500000000,  0.593282670000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.631971500000000,  0.406717330000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.151758290000000,  0.064972860000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.848241710000000,  0.935027140000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.651758290000000,  0.435027140000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.348241710000000,  0.564972860000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.131971500000000,  0.093282670000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.868028500000000,  0.906717330000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: Ga # 19    coordinates: [  0.147457860000000,  0.664786400000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 19  - symbol: Ga # 20    coordinates: [  0.852542140000000,  0.335213600000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 20  - symbol: Ga # 21    coordinates: [  0.647457860000000,  0.835213600000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 21  - symbol: Ga # 22    coordinates: [  0.352542140000000,  0.164786400000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 22  - symbol: Ga # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.257650250000000 ]    mass: 69.723000    reduced_to: 23  - symbol: Ga # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.742349750000000 ]    mass: 69.723000    reduced_to: 24  - symbol: Ga # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.742349750000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.257650250000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Bi # 27    coordinates: [  0.329379500000000,  0.827991350000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 28    coordinates: [  0.670620500000000,  0.172008650000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 28  - symbol: Bi # 29    coordinates: [  0.829379500000000,  0.672008650000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 30    coordinates: [  0.170620500000000,  0.327991350000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 30supercell:  lattice:  - [    15.767350100000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.353694070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.856738139999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.436662590000000,  0.208792280000000,  0.120664600000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.936662590000000,  0.208792280000000,  0.120664600000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.436662590000000,  0.208792280000000,  0.620664600000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.936662590000000,  0.208792280000000,  0.620664600000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.063337410000000,  0.791207720000000,  0.120664600000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.563337410000000,  0.791207720000000,  0.120664600000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.063337410000000,  0.791207720000000,  0.620664600000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.563337410000000,  0.791207720000000,  0.620664600000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.186662590000000,  0.291207720000000,  0.379335400000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.686662590000000,  0.291207720000000,  0.379335400000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.186662590000000,  0.291207720000000,  0.879335400000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.686662590000000,  0.291207720000000,  0.879335400000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.313337410000000,  0.708792280000000,  0.379335400000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.813337410000000,  0.708792280000000,  0.379335400000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.313337410000000,  0.708792280000000,  0.879335400000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.813337410000000,  0.708792280000000,  0.879335400000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.063337410000000,  0.791207720000000,  0.379335400000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.563337410000000,  0.791207720000000,  0.379335400000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.063337410000000,  0.791207720000000,  0.879335400000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.563337410000000,  0.791207720000000,  0.879335400000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.436662590000000,  0.208792280000000,  0.379335400000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.936662590000000,  0.208792280000000,  0.379335400000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.436662590000000,  0.208792280000000,  0.879335400000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.936662590000000,  0.208792280000000,  0.879335400000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.313337410000000,  0.708792280000000,  0.120664600000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.813337410000000,  0.708792280000000,  0.120664600000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.313337410000000,  0.708792280000000,  0.620664600000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.813337410000000,  0.708792280000000,  0.620664600000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.186662590000000,  0.291207720000000,  0.120664600000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.686662590000000,  0.291207720000000,  0.120664600000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.186662590000000,  0.291207720000000,  0.620664600000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.686662590000000,  0.291207720000000,  0.620664600000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.184014250000000,  0.593282670000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.684014250000000,  0.593282670000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.184014250000000,  0.593282670000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.684014250000000,  0.593282670000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.315985750000000,  0.406717330000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.815985750000000,  0.406717330000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.315985750000000,  0.406717330000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.815985750000000,  0.406717330000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.075879145000000,  0.064972860000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.575879145000000,  0.064972860000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.075879145000000,  0.064972860000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.575879145000000,  0.064972860000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.424120855000000,  0.935027140000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.924120855000000,  0.935027140000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.424120855000000,  0.935027140000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.924120855000000,  0.935027140000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.325879145000000,  0.435027140000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.825879145000000,  0.435027140000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.325879145000000,  0.435027140000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.825879145000000,  0.435027140000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.174120855000000,  0.564972860000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.674120855000000,  0.564972860000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.174120855000000,  0.564972860000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.674120855000000,  0.564972860000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.065985750000000,  0.093282670000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.565985750000000,  0.093282670000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.065985750000000,  0.093282670000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.565985750000000,  0.093282670000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.434014250000000,  0.906717330000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.934014250000000,  0.906717330000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.434014250000000,  0.906717330000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.934014250000000,  0.906717330000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 69  - symbol: Ga # 73    coordinates: [  0.073728930000000,  0.664786400000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 73  - symbol: Ga # 74    coordinates: [  0.573728930000000,  0.664786400000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 73  - symbol: Ga # 75    coordinates: [  0.073728930000000,  0.664786400000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 73  - symbol: Ga # 76    coordinates: [  0.573728930000000,  0.664786400000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 73  - symbol: Ga # 77    coordinates: [  0.426271070000000,  0.335213600000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 77  - symbol: Ga # 78    coordinates: [  0.926271070000000,  0.335213600000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 77  - symbol: Ga # 79    coordinates: [  0.426271070000000,  0.335213600000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 77  - symbol: Ga # 80    coordinates: [  0.926271070000000,  0.335213600000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 77  - symbol: Ga # 81    coordinates: [  0.323728930000000,  0.835213600000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 82    coordinates: [  0.823728930000000,  0.835213600000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 83    coordinates: [  0.323728930000000,  0.835213600000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 84    coordinates: [  0.823728930000000,  0.835213600000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 85    coordinates: [  0.176271070000000,  0.164786400000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 85  - symbol: Ga # 86    coordinates: [  0.676271070000000,  0.164786400000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 85  - symbol: Ga # 87    coordinates: [  0.176271070000000,  0.164786400000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 85  - symbol: Ga # 88    coordinates: [  0.676271070000000,  0.164786400000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 85  - symbol: Ga # 89    coordinates: [  0.250000000000000,  0.500000000000000,  0.128825125000000 ]    mass: 69.723000    reduced_to: 89  - symbol: Ga # 90    coordinates: [  0.750000000000000,  0.500000000000000,  0.128825125000000 ]    mass: 69.723000    reduced_to: 89  - symbol: Ga # 91    coordinates: [  0.250000000000000,  0.500000000000000,  0.628825125000000 ]    mass: 69.723000    reduced_to: 89  - symbol: Ga # 92    coordinates: [  0.750000000000000,  0.500000000000000,  0.628825125000000 ]    mass: 69.723000    reduced_to: 89  - symbol: Ga # 93    coordinates: [  0.000000000000000,  0.000000000000000,  0.371174875000000 ]    mass: 69.723000    reduced_to: 93  - symbol: Ga # 94    coordinates: [  0.500000000000000,  0.000000000000000,  0.371174875000000 ]    mass: 69.723000    reduced_to: 93  - symbol: Ga # 95    coordinates: [  0.000000000000000,  0.000000000000000,  0.871174875000000 ]    mass: 69.723000    reduced_to: 93  - symbol: Ga # 96    coordinates: [  0.500000000000000,  0.000000000000000,  0.871174875000000 ]    mass: 69.723000    reduced_to: 93  - symbol: Ga # 97    coordinates: [  0.250000000000000,  0.500000000000000,  0.371174875000000 ]    mass: 69.723000    reduced_to: 97  - symbol: Ga # 98    coordinates: [  0.750000000000000,  0.500000000000000,  0.371174875000000 ]    mass: 69.723000    reduced_to: 97  - symbol: Ga # 99    coordinates: [  0.250000000000000,  0.500000000000000,  0.871174875000000 ]    mass: 69.723000    reduced_to: 97  - symbol: Ga # 100    coordinates: [  0.750000000000000,  0.500000000000000,  0.871174875000000 ]    mass: 69.723000    reduced_to: 97  - symbol: Ga # 101    coordinates: [  0.000000000000000,  0.000000000000000,  0.128825125000000 ]    mass: 69.723000    reduced_to: 101  - symbol: Ga # 102    coordinates: [  0.500000000000000,  0.000000000000000,  0.128825125000000 ]    mass: 69.723000    reduced_to: 101  - symbol: Ga # 103    coordinates: [  0.000000000000000,  0.000000000000000,  0.628825125000000 ]    mass: 69.723000    reduced_to: 101  - symbol: Ga # 104    coordinates: [  0.500000000000000,  0.000000000000000,  0.628825125000000 ]    mass: 69.723000    reduced_to: 101  - symbol: Bi # 105    coordinates: [  0.164689750000000,  0.827991350000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 105  - symbol: Bi # 106    coordinates: [  0.664689750000000,  0.827991350000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 105  - symbol: Bi # 107    coordinates: [  0.164689750000000,  0.827991350000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 105  - symbol: Bi # 108    coordinates: [  0.664689750000000,  0.827991350000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 105  - symbol: Bi # 109    coordinates: [  0.335310250000000,  0.172008650000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 110    coordinates: [  0.835310250000000,  0.172008650000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 111    coordinates: [  0.335310250000000,  0.172008650000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 112    coordinates: [  0.835310250000000,  0.172008650000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 113    coordinates: [  0.414689750000000,  0.672008650000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 113  - symbol: Bi # 114    coordinates: [  0.914689750000000,  0.672008650000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 113  - symbol: Bi # 115    coordinates: [  0.414689750000000,  0.672008650000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 113  - symbol: Bi # 116    coordinates: [  0.914689750000000,  0.672008650000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 113  - symbol: Bi # 117    coordinates: [  0.085310250000000,  0.327991350000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 117  - symbol: Bi # 118    coordinates: [  0.585310250000000,  0.327991350000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 117  - symbol: Bi # 119    coordinates: [  0.085310250000000,  0.327991350000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 117  - symbol: Bi # 120    coordinates: [  0.585310250000000,  0.327991350000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 117born_effective_charge:- # 1 (O)  - [ -2.304500210000000,  0.898267410000000,  0.000000000000000 ]  - [  0.762046940000000, -2.532026250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.930597530000000 ]- # 2 (O)  - [ -2.304500210000000, -0.898267410000000,  0.000000000000000 ]  - [ -0.762046940000000, -2.532026250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.930597530000000 ]- # 3 (O)  - [ -2.356023360000000, -0.014226970000000, -0.389886280000000 ]  - [  0.195023950000000, -2.011373090000000, -0.414171810000000 ]  - [ -0.572241230000000, -0.428641100000000, -2.440133620000000 ]- # 4 (O)  - [ -2.356023360000000, -0.014226970000000,  0.389886280000000 ]  - [  0.195023950000000, -2.011373090000000,  0.414171810000000 ]  - [  0.572241230000000,  0.428641100000000, -2.440133620000000 ]- # 5 (O)  - [ -2.356023360000000,  0.014226970000000,  0.389886280000000 ]  - [ -0.195023950000000, -2.011373090000000, -0.414171810000000 ]  - [  0.572241230000000, -0.428641100000000, -2.440133620000000 ]- # 6 (O)  - [ -2.356023360000000,  0.014226970000000, -0.389886280000000 ]  - [ -0.195023950000000, -2.011373090000000,  0.414171810000000 ]  - [ -0.572241230000000,  0.428641100000000, -2.440133620000000 ]- # 7 (O)  - [ -2.356023360000000, -0.014226970000000, -0.389886280000000 ]  - [  0.195023950000000, -2.011373090000000, -0.414171810000000 ]  - [ -0.572241230000000, -0.428641100000000, -2.440133620000000 ]- # 8 (O)  - [ -2.356023360000000, -0.014226970000000,  0.389886280000000 ]  - [  0.195023950000000, -2.011373090000000,  0.414171810000000 ]  - [  0.572241230000000,  0.428641100000000, -2.440133620000000 ]- # 9 (O)  - [ -2.356023360000000,  0.014226970000000,  0.389886280000000 ]  - [ -0.195023950000000, -2.011373090000000, -0.414171810000000 ]  - [  0.572241230000000, -0.428641100000000, -2.440133620000000 ]- # 10 (O)  - [ -2.356023360000000,  0.014226970000000, -0.389886280000000 ]  - [ -0.195023950000000, -2.011373090000000,  0.414171810000000 ]  - [ -0.572241230000000,  0.428641100000000, -2.440133620000000 ]- # 11 (O)  - [ -2.473697780000000,  0.406025750000000,  0.000000000000000 ]  - [  0.473555470000000, -1.646714640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.299324700000000 ]- # 12 (O)  - [ -2.473697780000000,  0.406025750000000,  0.000000000000000 ]  - [  0.473555470000000, -1.646714640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.299324700000000 ]- # 13 (O)  - [ -1.940741580000000, -0.133863860000000,  0.000000000000000 ]  - [  0.520485960000000, -3.898850760000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.755009470000000 ]- # 14 (O)  - [ -1.940741580000000, -0.133863860000000,  0.000000000000000 ]  - [  0.520485960000000, -3.898850760000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.755009470000000 ]- # 15 (O)  - [ -1.940741580000000,  0.133863860000000,  0.000000000000000 ]  - [ -0.520485960000000, -3.898850760000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.755009470000000 ]- # 16 (O)  - [ -1.940741580000000,  0.133863860000000,  0.000000000000000 ]  - [ -0.520485960000000, -3.898850760000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.755009470000000 ]- # 17 (O)  - [ -2.473697780000000, -0.406025750000000,  0.000000000000000 ]  - [ -0.473555470000000, -1.646714640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.299324700000000 ]- # 18 (O)  - [ -2.473697780000000, -0.406025750000000,  0.000000000000000 ]  - [ -0.473555470000000, -1.646714640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.299324700000000 ]- # 19 (Ga)  - [  2.936818990000000,  0.132526390000000,  0.000000000000000 ]  - [ -0.000702880000000,  3.034896820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.232227150000000 ]- # 20 (Ga)  - [  2.936818990000000,  0.132526390000000,  0.000000000000000 ]  - [ -0.000702880000000,  3.034896820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.232227150000000 ]- # 21 (Ga)  - [  2.936818990000000, -0.132526390000000,  0.000000000000000 ]  - [  0.000702880000000,  3.034896820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.232227150000000 ]- # 22 (Ga)  - [  2.936818990000000, -0.132526390000000,  0.000000000000000 ]  - [  0.000702880000000,  3.034896820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.232227150000000 ]- # 23 (Ga)  - [  3.025184380000000,  0.253941150000000,  0.000000000000000 ]  - [  0.036722560000000,  3.077808560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.423773160000000 ]- # 24 (Ga)  - [  3.025184380000000, -0.253941150000000,  0.000000000000000 ]  - [ -0.036722560000000,  3.077808560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.423773160000000 ]- # 25 (Ga)  - [  3.025184380000000,  0.253941150000000,  0.000000000000000 ]  - [  0.036722560000000,  3.077808560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.423773160000000 ]- # 26 (Ga)  - [  3.025184380000000, -0.253941150000000,  0.000000000000000 ]  - [ -0.036722560000000,  3.077808560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.423773160000000 ]- # 27 (Bi)  - [  4.316732830000000, -0.981109740000000,  0.000000000000000 ]  - [ -1.169799420000000,  4.721619320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.243899870000000 ]- # 28 (Bi)  - [  4.316732830000000, -0.981109740000000,  0.000000000000000 ]  - [ -1.169799420000000,  4.721619320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.243899870000000 ]- # 29 (Bi)  - [  4.316732830000000,  0.981109740000000,  0.000000000000000 ]  - [  1.169799420000000,  4.721619320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.243899870000000 ]- # 30 (Bi)  - [  4.316732830000000,  0.981109740000000,  0.000000000000000 ]  - [  1.169799420000000,  4.721619320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.243899870000000 ]dielectric_constant:  - [  4.791977690000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.949284050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.611692560000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1687873200000000,  0.1828200800000000,  0.0000000000000000 ]  - [   0.0017091700000000, -0.0006437600000000,  0.0000000000000000 ]  - 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[  -0.0021503200000000, -0.0004576800000000, -0.0005101900000000 ]  - [   0.0007298800000000, -0.0000444100000000,  0.0001758900000000 ]  - [   0.0182403500000000, -0.0028240900000000,  0.0000000000000000 ]  - [   0.0022657600000000,  0.0012889100000000,  0.0000000000000000 ]  - [  -0.0012397400000000, -0.0007136200000000,  0.0000000000000000 ]  - [  -0.0002766800000000, -0.0004579500000000,  0.0000000000000000 ]  - [   0.0203289500000000, -0.0017512600000000,  0.0000000000000000 ]  - [   0.0040716900000000,  0.0024151600000000,  0.0000000000000000 ]  - [   0.0005812100000000,  0.0004204100000000,  0.0000000000000000 ]  - [   0.0015434500000000,  0.0006846600000000,  0.0000000000000000 ]  - [   0.0001377800000000, -0.0033974800000000,  0.0000000000000000 ]  - [  -0.0022885700000000,  0.0009181900000000,  0.0000000000000000 ]  - [   0.0011211900000000, -0.0012264200000000,  0.0000000000000000 ]  - [  -0.0004345100000000, -0.0003916800000000,  0.0000000000000000 ]  - [  -0.0006274300000000, -0.0020256300000000,  0.0000000000000000 ]  - 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