# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a821c391-ddc6-440e-a40d-9e0c9239e8cd/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 Ge3Bi2O9 / P6_3/m (176) / materials id 29218](https://mdr.nims.go.jp/datasets/4d5c9386-ef93-40ff-a757-324a8cf66481)

## 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: "P6_3/m"  number: 176  Hall_symbol: "-P 6c"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.918298330000000,    -0.000000020000000,     0.000000000000000 ] # a  - [    -3.459149150000000,     5.991422120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.987198590000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.428648270000000,  0.357599040000000,  0.602788630000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.357599040000000,  0.928950770000000,  0.102788630000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.071049230000000,  0.428648270000000,  0.102788630000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.928950770000000,  0.571351730000000,  0.602788630000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.642400960000000,  0.071049230000000,  0.602788630000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.571351730000000,  0.642400960000000,  0.102788630000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.571351730000000,  0.642400960000000,  0.397211370000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.642400960000000,  0.071049230000000,  0.897211370000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.928950770000000,  0.571351730000000,  0.897211370000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.071049230000000,  0.428648270000000,  0.397211370000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.206289810000000,  0.934450880000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.934450880000000,  0.728161070000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.271838930000000,  0.206289810000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.728161070000000,  0.793710190000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.065549120000000,  0.271838930000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.793710190000000,  0.065549120000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.428648270000000,  0.357599040000000,  0.897211370000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.357599040000000,  0.928950770000000,  0.397211370000000 ]    mass: 15.999400  - symbol: Ge # 19    coordinates: [  0.705323800000000,  0.778745530000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 20    coordinates: [  0.778745530000000,  0.073421740000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 21    coordinates: [  0.926578260000000,  0.705323800000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 22    coordinates: [  0.073421740000000,  0.294676200000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 23    coordinates: [  0.221254470000000,  0.926578260000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 24    coordinates: [  0.294676200000000,  0.221254470000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Bi # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.530838370000000 ]    mass: 208.980400  - symbol: Bi # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.030838370000000 ]    mass: 208.980400  - symbol: Bi # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.469161630000000 ]    mass: 208.980400  - symbol: Bi # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.969161630000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [     0.144544215061199,     0.083452640900949,     0.000000000000000 ] # a*  - [     0.000000000482504,     0.166905282525654,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.100128178186151 ] # c*unit_cell:  lattice:  - [     6.918298330000000,    -0.000000020000000,     0.000000000000000 ] # a  - [    -3.459149150000000,     5.991422120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.987198590000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.428648270000000,  0.357599040000000,  0.602788630000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.357599040000000,  0.928950770000000,  0.102788630000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.071049230000000,  0.428648270000000,  0.102788630000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.928950770000000,  0.571351730000000,  0.602788630000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.642400960000000,  0.071049230000000,  0.602788630000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.571351730000000,  0.642400960000000,  0.102788630000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.571351730000000,  0.642400960000000,  0.397211370000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.642400960000000,  0.071049230000000,  0.897211370000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.928950770000000,  0.571351730000000,  0.897211370000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.071049230000000,  0.428648270000000,  0.397211370000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.206289810000000,  0.934450880000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.934450880000000,  0.728161070000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.271838930000000,  0.206289810000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.728161070000000,  0.793710190000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.065549120000000,  0.271838930000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.793710190000000,  0.065549120000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.428648270000000,  0.357599040000000,  0.897211370000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.357599040000000,  0.928950770000000,  0.397211370000000 ]    mass: 15.999400    reduced_to: 18  - symbol: Ge # 19    coordinates: [  0.705323800000000,  0.778745530000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 19  - symbol: Ge # 20    coordinates: [  0.778745530000000,  0.073421740000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 20  - symbol: Ge # 21    coordinates: [  0.926578260000000,  0.705323800000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 22    coordinates: [  0.073421740000000,  0.294676200000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 22  - symbol: Ge # 23    coordinates: [  0.221254470000000,  0.926578260000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 23  - symbol: Ge # 24    coordinates: [  0.294676200000000,  0.221254470000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 24  - symbol: Bi # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.530838370000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.030838370000000 ]    mass: 208.980400    reduced_to: 26  - symbol: Bi # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.469161630000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.969161630000000 ]    mass: 208.980400    reduced_to: 28supercell:  lattice:  - [    13.836596660000000,    -0.000000040000000,     0.000000000000000 ] # a  - [    -6.918298300000000,    11.982844240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.987198590000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.214324135000000,  0.178799520000000,  0.602788630000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.714324135000000,  0.178799520000000,  0.602788630000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.214324135000000,  0.678799520000000,  0.602788630000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.714324135000000,  0.678799520000000,  0.602788630000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.178799520000000,  0.464475385000000,  0.102788630000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.678799520000000,  0.464475385000000,  0.102788630000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.178799520000000,  0.964475385000000,  0.102788630000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.678799520000000,  0.964475385000000,  0.102788630000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.035524615000000,  0.214324135000000,  0.102788630000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.535524615000000,  0.214324135000000,  0.102788630000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.035524615000000,  0.714324135000000,  0.102788630000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.535524615000000,  0.714324135000000,  0.102788630000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.464475385000000,  0.285675865000000,  0.602788630000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.964475385000000,  0.285675865000000,  0.602788630000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.464475385000000,  0.785675865000000,  0.602788630000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.964475385000000,  0.785675865000000,  0.602788630000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.321200480000000,  0.035524615000000,  0.602788630000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.821200480000000,  0.035524615000000,  0.602788630000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.321200480000000,  0.535524615000000,  0.602788630000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.821200480000000,  0.535524615000000,  0.602788630000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.285675865000000,  0.321200480000000,  0.102788630000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.785675865000000,  0.321200480000000,  0.102788630000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.285675865000000,  0.821200480000000,  0.102788630000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.785675865000000,  0.821200480000000,  0.102788630000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.285675865000000,  0.321200480000000,  0.397211370000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.785675865000000,  0.321200480000000,  0.397211370000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.285675865000000,  0.821200480000000,  0.397211370000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.785675865000000,  0.821200480000000,  0.397211370000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.321200480000000,  0.035524615000000,  0.897211370000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.821200480000000,  0.035524615000000,  0.897211370000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.321200480000000,  0.535524615000000,  0.897211370000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.821200480000000,  0.535524615000000,  0.897211370000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.464475385000000,  0.285675865000000,  0.897211370000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.964475385000000,  0.285675865000000,  0.897211370000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.464475385000000,  0.785675865000000,  0.897211370000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.964475385000000,  0.785675865000000,  0.897211370000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.035524615000000,  0.214324135000000,  0.397211370000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.535524615000000,  0.214324135000000,  0.397211370000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.035524615000000,  0.714324135000000,  0.397211370000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.535524615000000,  0.714324135000000,  0.397211370000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.103144905000000,  0.467225440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.603144905000000,  0.467225440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.103144905000000,  0.967225440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.603144905000000,  0.967225440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.467225440000000,  0.364080535000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.967225440000000,  0.364080535000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.467225440000000,  0.864080535000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.967225440000000,  0.864080535000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.135919465000000,  0.103144905000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.635919465000000,  0.103144905000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.135919465000000,  0.603144905000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.635919465000000,  0.603144905000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.364080535000000,  0.396855095000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.864080535000000,  0.396855095000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.364080535000000,  0.896855095000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.864080535000000,  0.896855095000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.032774560000000,  0.135919465000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.532774560000000,  0.135919465000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.032774560000000,  0.635919465000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.532774560000000,  0.635919465000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.396855095000000,  0.032774560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.896855095000000,  0.032774560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.396855095000000,  0.532774560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.896855095000000,  0.532774560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.214324135000000,  0.178799520000000,  0.897211370000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.714324135000000,  0.178799520000000,  0.897211370000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.214324135000000,  0.678799520000000,  0.897211370000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.714324135000000,  0.678799520000000,  0.897211370000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.178799520000000,  0.464475385000000,  0.397211370000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.678799520000000,  0.464475385000000,  0.397211370000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.178799520000000,  0.964475385000000,  0.397211370000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.678799520000000,  0.964475385000000,  0.397211370000000 ]    mass: 15.999400    reduced_to: 69  - symbol: Ge # 73    coordinates: [  0.352661900000000,  0.389372765000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 74    coordinates: [  0.852661900000000,  0.389372765000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 75    coordinates: [  0.352661900000000,  0.889372765000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 76    coordinates: [  0.852661900000000,  0.889372765000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 77    coordinates: [  0.389372765000000,  0.036710870000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 77  - symbol: Ge # 78    coordinates: [  0.889372765000000,  0.036710870000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 77  - symbol: Ge # 79    coordinates: [  0.389372765000000,  0.536710870000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 77  - symbol: Ge # 80    coordinates: [  0.889372765000000,  0.536710870000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 77  - symbol: Ge # 81    coordinates: [  0.463289130000000,  0.352661900000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 82    coordinates: [  0.963289130000000,  0.352661900000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 83    coordinates: [  0.463289130000000,  0.852661900000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 84    coordinates: [  0.963289130000000,  0.852661900000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 85    coordinates: [  0.036710870000000,  0.147338100000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 86    coordinates: [  0.536710870000000,  0.147338100000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 87    coordinates: [  0.036710870000000,  0.647338100000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 88    coordinates: [  0.536710870000000,  0.647338100000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 89    coordinates: [  0.110627235000000,  0.463289130000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 89  - symbol: Ge # 90    coordinates: [  0.610627235000000,  0.463289130000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 89  - symbol: Ge # 91    coordinates: [  0.110627235000000,  0.963289130000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 89  - symbol: Ge # 92    coordinates: [  0.610627235000000,  0.963289130000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 89  - symbol: Ge # 93    coordinates: [  0.147338100000000,  0.110627235000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 93  - symbol: Ge # 94    coordinates: [  0.647338100000000,  0.110627235000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 93  - symbol: Ge # 95    coordinates: [  0.147338100000000,  0.610627235000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 93  - symbol: Ge # 96    coordinates: [  0.647338100000000,  0.610627235000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 93  - symbol: Bi # 97    coordinates: [  0.166666665000000,  0.333333335000000,  0.530838370000000 ]    mass: 208.980400    reduced_to: 97  - symbol: Bi # 98    coordinates: [  0.666666665000000,  0.333333335000000,  0.530838370000000 ]    mass: 208.980400    reduced_to: 97  - symbol: Bi # 99    coordinates: [  0.166666665000000,  0.833333335000000,  0.530838370000000 ]    mass: 208.980400    reduced_to: 97  - symbol: Bi # 100    coordinates: [  0.666666665000000,  0.833333335000000,  0.530838370000000 ]    mass: 208.980400    reduced_to: 97  - symbol: Bi # 101    coordinates: [  0.333333335000000,  0.166666665000000,  0.030838370000000 ]    mass: 208.980400    reduced_to: 101  - symbol: Bi # 102    coordinates: [  0.833333335000000,  0.166666665000000,  0.030838370000000 ]    mass: 208.980400    reduced_to: 101  - symbol: Bi # 103    coordinates: [  0.333333335000000,  0.666666665000000,  0.030838370000000 ]    mass: 208.980400    reduced_to: 101  - symbol: Bi # 104    coordinates: [  0.833333335000000,  0.666666665000000,  0.030838370000000 ]    mass: 208.980400    reduced_to: 101  - symbol: Bi # 105    coordinates: [  0.333333335000000,  0.166666665000000,  0.469161630000000 ]    mass: 208.980400    reduced_to: 105  - symbol: Bi # 106    coordinates: [  0.833333335000000,  0.166666665000000,  0.469161630000000 ]    mass: 208.980400    reduced_to: 105  - symbol: Bi # 107    coordinates: [  0.333333335000000,  0.666666665000000,  0.469161630000000 ]    mass: 208.980400    reduced_to: 105  - symbol: Bi # 108    coordinates: [  0.833333335000000,  0.666666665000000,  0.469161630000000 ]    mass: 208.980400    reduced_to: 105  - symbol: Bi # 109    coordinates: [  0.166666665000000,  0.333333335000000,  0.969161630000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 110    coordinates: [  0.666666665000000,  0.333333335000000,  0.969161630000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 111    coordinates: [  0.166666665000000,  0.833333335000000,  0.969161630000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 112    coordinates: [  0.666666665000000,  0.833333335000000,  0.969161630000000 ]    mass: 208.980400    reduced_to: 109born_effective_charge:- # 1 (O)  - [ -2.464717620000000,  0.169819920000000,  1.056660170000000 ]  - [  0.264282510000000, -1.693318750000000,  0.528190630000000 ]  - [  0.551295280000000,  0.666008510000000, -2.453880580000000 ]- # 2 (O)  - [ -1.698196601324369,  0.178268606099483,  0.985756588668112 ]  - [  0.272731196678402, -2.459839768675632, -0.650999234406556 ]  - [  0.852427928475116, -0.144431463109040, -2.453880580000000 ]- # 3 (O)  - [ -2.074140333620753, -0.489782412243763,  0.070903581331888 ]  - [ -0.395319820782940, -2.083896036379248,  1.179189864406555 ]  - [ -0.301132648475115,  0.810439973109040, -2.453880580000000 ]- # 4 (O)  - [ -2.074140333620753, -0.489782412243763, -0.070903581331888 ]  - [ -0.395319820782940, -2.083896036379248, -1.179189864406555 ]  - [  0.301132648475115, -0.810439973109040, -2.453880580000000 ]- # 5 (O)  - [ -1.698196601324369,  0.178268606099483, -0.985756588668112 ]  - [  0.272731196678402, -2.459839768675632,  0.650999234406556 ]  - [ -0.852427928475116,  0.144431463109040, -2.453880580000000 ]- # 6 (O)  - [ -2.464717620000000,  0.169819920000000, -1.056660170000000 ]  - [  0.264282510000000, -1.693318750000000, -0.528190630000000 ]  - [ -0.551295280000000, -0.666008510000000, -2.453880580000000 ]- # 7 (O)  - [ -2.464717620000000,  0.169819920000000,  1.056660170000000 ]  - [  0.264282510000000, -1.693318750000000,  0.528190630000000 ]  - [  0.551295280000000,  0.666008510000000, -2.453880580000000 ]- # 8 (O)  - [ -1.698196601324369,  0.178268606099483,  0.985756588668112 ]  - [  0.272731196678402, -2.459839768675632, -0.650999234406556 ]  - [  0.852427928475116, -0.144431463109040, -2.453880580000000 ]- # 9 (O)  - [ -2.074140333620753, -0.489782412243763,  0.070903581331888 ]  - [ -0.395319820782940, -2.083896036379248,  1.179189864406555 ]  - [ -0.301132648475115,  0.810439973109040, -2.453880580000000 ]- # 10 (O)  - [ -2.074140333620753, -0.489782412243763, -0.070903581331888 ]  - [ -0.395319820782940, -2.083896036379248, -1.179189864406555 ]  - [  0.301132648475115, -0.810439973109040, -2.453880580000000 ]- # 11 (O)  - [ -1.504672300000000, -0.317440670000000,  0.000000000000000 ]  - [ -0.328928220000000, -3.284169370000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.254651490000000 ]- # 12 (O)  - [ -3.119181041985680, -0.603208836409950,  0.000000000000000 ]  - [ -0.614696387158749, -1.669660628014321,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.254651490000000 ]- # 13 (O)  - [ -2.559409163020995,  0.937880833310172,  0.000000000000000 ]  - [  0.926393280288786, -2.229432506979006,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.254651490000000 ]- # 14 (O)  - [ -2.559409163020995,  0.937880833310172,  0.000000000000000 ]  - [  0.926393280288786, -2.229432506979006,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.254651490000000 ]- # 15 (O)  - [ -3.119181041985680, -0.603208836409950,  0.000000000000000 ]  - [ -0.614696387158749, -1.669660628014321,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.254651490000000 ]- # 16 (O)  - [ -1.504672300000000, -0.317440670000000,  0.000000000000000 ]  - [ -0.328928220000000, -3.284169370000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.254651490000000 ]- # 17 (O)  - [ -2.464717620000000,  0.169819920000000, -1.056660170000000 ]  - [  0.264282510000000, -1.693318750000000, -0.528190630000000 ]  - [ -0.551295280000000, -0.666008510000000, -2.453880580000000 ]- # 18 (O)  - [ -1.698196601324369,  0.178268606099483, -0.985756588668112 ]  - [  0.272731196678402, -2.459839768675632,  0.650999234406556 ]  - [ -0.852427928475116,  0.144431463109040, -2.453880580000000 ]- # 19 (Ge)  - [  3.195987340000000,  0.653911120000000,  0.000000000000000 ]  - [  0.314283970000000,  3.727339080000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.649803090000000 ]- # 20 (Ge)  - [  4.013741916651903,  0.157846854506951,  0.000000000000000 ]  - [ -0.181780293988507,  2.909584503348097,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.649803090000000 ]- # 21 (Ge)  - [  3.175260373150789, -0.302317250643479,  0.000000000000000 ]  - [ -0.641944398980374,  3.748066046849213,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.649803090000000 ]- # 22 (Ge)  - [  3.175260373150789, -0.302317250643479,  0.000000000000000 ]  - [ -0.641944398980374,  3.748066046849213,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.649803090000000 ]- # 23 (Ge)  - [  4.013741916651903,  0.157846854506951,  0.000000000000000 ]  - [ -0.181780293988507,  2.909584503348097,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.649803090000000 ]- # 24 (Ge)  - [  3.195987340000000,  0.653911120000000,  0.000000000000000 ]  - [  0.314283970000000,  3.727339080000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.649803090000000 ]- # 25 (Bi)  - [  4.636190980000000, -0.121642140000000,  0.000000000000000 ]  - [  0.121642140000000,  4.636190980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.768914360000000 ]- # 26 (Bi)  - [  4.636190980163164, -0.121642140119404,  0.000000000000000 ]  - [  0.121642139880596,  4.636190979836837,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.768914360000000 ]- # 27 (Bi)  - [  4.636190980000000, -0.121642140000000,  0.000000000000000 ]  - [  0.121642140000000,  4.636190980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.768914360000000 ]- # 28 (Bi)  - [  4.636190980163164, -0.121642140119404,  0.000000000000000 ]  - [  0.121642139880596,  4.636190979836837,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.768914360000000 ]dielectric_constant:  - [  4.233763250000000, -0.000001240000000,  0.000000000000000 ]  - [  0.000001250000000,  4.233763250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.048736820000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000, -0.0000000000289088,  0.0000000000000000 ]  forces:  - [  -0.1092785200000000, -0.0191897000000000,  0.0973306700000000 ]  - [   0.0021311500000000, -0.0004096500000000, -0.0004963100000000 ]  - [   0.0005913400000000, -0.0009025800000000, -0.0000943000000000 ]  - [  -0.0003224000000000,  0.0007174700000000, -0.0000129300000000 ]  - [  -0.0001552700000000, -0.0001876200000000,  0.0008986400000000 ]  - [   0.0002960100000000,  0.0005403300000000, -0.0003470500000000 ]  - [  -0.0005666500000000, -0.0000935900000000, -0.0004962100000000 ]  - [   0.0007075300000000,  0.0001031600000000, -0.0006818400000000 ]  - [  -0.0002416700000000, -0.0000869900000000,  0.0003064600000000 ]  - [  -0.0002291300000000,  0.0002202100000000, -0.0014834200000000 ]  - [   0.0000663700000000, -0.0004012200000000,  0.0000601900000000 ]  - [   0.0000299700000000,  0.0002876900000000, -0.0004511100000000 ]  - [   0.0087841000000000,  0.0064412100000000,  0.0014166600000000 ]  - [   0.0027163300000000,  0.0005264400000000, -0.0001498900000000 ]  - [   0.0002782100000000, -0.0008402200000000, -0.0008197000000000 ]  - [  -0.0005677300000000,  0.0010352100000000,  0.0009369100000000 ]  - [   0.0073162400000000, -0.0072790300000000,  0.0026690800000000 ]  - [   0.0025187700000000,  0.0007546400000000,  0.0017048900000000 ]  - [  -0.0015651700000000, -0.0029951800000000, -0.0012164000000000 ]  - [   0.0004627800000000,  0.0009576000000000,  0.0002367000000000 ]  - [  -0.0013619200000000,  0.0000969900000000, -0.0009656200000000 ]  - [   0.0012137400000000, -0.0001651900000000,  0.0000227100000000 ]  - [  -0.0000044500000000, -0.0008380500000000, -0.0005755700000000 ]  - [  -0.0000732500000000,  0.0004037300000000, -0.0001074000000000 ]  - [  -0.0047182200000000,  0.0018483200000000,  0.0005586700000000 ]  - [   0.0029430500000000,  0.0001850700000000, -0.0015401700000000 ]  - [   0.0006700600000000, -0.0012137600000000, -0.0000058200000000 ]  - [  -0.0001129600000000,  0.0004814800000000,  0.0001379000000000 ]  - [  -0.0005561700000000, -0.0004828500000000,  0.0020103600000000 ]  - [   0.0034243700000000,  0.0012223400000000, -0.0025182100000000 ]  - [  -0.0004619300000000, -0.0002423300000000, -0.0000147300000000 ]  - [   0.0003103200000000,  0.0002742800000000,  0.0000834900000000 ]  - [  -0.0000920100000000,  0.0002095100000000,  0.0019124200000000 ]  - [   0.0008879300000000, -0.0005398700000000, -0.0007785600000000 ]  - [   0.0005008600000000, -0.0003777400000000,  0.0004230000000000 ]  - [  -0.0002092800000000,  0.0008923100000000, -0.0006602100000000 ]  - [   0.0015661500000000,  0.0007041900000000,  0.0032846200000000 ]  - [   0.0084812300000000,  0.0024293500000000, -0.0013703300000000 ]  - [  -0.0002300500000000, -0.0011498100000000, -0.0009606400000000 ]  - [  -0.0001483000000000,  0.0002323300000000,  0.0005129500000000 ]  - [   0.0004700500000000, -0.0013546000000000, -0.0005510400000000 ]  - [  -0.0000572200000000,  0.0024381500000000,  0.0008640300000000 ]  - [  -0.0044317500000000,  0.0032959400000000, -0.0011896900000000 ]  - [   0.0007416200000000, -0.0004563500000000,  0.0000070100000000 ]  - [  -0.0009628300000000,  0.0016544700000000, -0.0008819300000000 ]  - [   0.0018582200000000,  0.0002887900000000,  0.0002337900000000 ]  - [   0.0007964400000000, -0.0004283100000000,  0.0000040900000000 ]  - [  -0.0012486500000000,  0.0000553100000000, -0.0001688300000000 ]  - [  -0.0023752300000000,  0.0007563700000000,  0.0002548900000000 ]  - [   0.0021254400000000, -0.0014747200000000, -0.0005073000000000 ]  - [   0.0017647200000000, -0.0017046700000000,  0.0004685300000000 ]  - [  -0.0005194700000000,  0.0007246600000000, -0.0000803300000000 ]  - [  -0.0029891900000000,  0.0025406500000000,  0.0007138600000000 ]  - [   0.0014452500000000, -0.0004977200000000,  0.0000584400000000 ]  - [   0.0020045100000000, -0.0018304200000000,  0.0010042100000000 ]  - [  -0.0003117100000000,  0.0030157700000000,  0.0000125800000000 ]  - [   0.0221731200000000,  0.0094445000000000, -0.0132915500000000 ]  - [   0.0025892900000000,  0.0001337200000000,  0.0008726900000000 ]  - [   0.0006400200000000, -0.0003341400000000,  0.0001020200000000 ]  - [  -0.0007659600000000,  0.0002154300000000, -0.0001724100000000 ]  - [   0.0012814800000000, -0.0021459200000000, -0.0013377500000000 ]  - [   0.0001044300000000,  0.0012163200000000,  0.0003701100000000 ]  - [  -0.0004527700000000,  0.0006551600000000,  0.0000661800000000 ]  - [   0.0006183500000000,  0.0000279100000000, -0.0002038700000000 ]  - [  -0.0075159200000000, -0.0000068100000000, -0.0040090700000000 ]  - [   0.0013854200000000, -0.0000936100000000,  0.0006588700000000 ]  - [   0.0000170200000000, -0.0005488000000000, -0.0000447600000000 ]  - [  -0.0001889000000000,  0.0007577100000000,  0.0002002900000000 ]  - [   0.0031537000000000, -0.0054593000000000,  0.0084266400000000 ]  - [   0.0001375700000000,  0.0013678400000000, -0.0004885900000000 ]  - [  -0.0019439000000000, -0.0027302000000000, -0.0006844400000000 ]  - [   0.0006531700000000,  0.0002300800000000,  0.0005646200000000 ]  - [   0.0018211500000000, -0.0002844100000000,  0.0001443500000000 ]  - [  -0.0024027400000000, -0.0004042200000000,  0.0009949800000000 ]  - [  -0.0011854700000000,  0.0030269300000000,  0.0004282900000000 ]  - [   0.0001536600000000, -0.0008482600000000, -0.0000975900000000 ]  - [  -0.0039680700000000,  0.0019133300000000, -0.0069489200000000 ]  - [  -0.0089098600000000, -0.0083425800000000, -0.0011556500000000 ]  - [   0.0022263700000000, -0.0008368600000000,  0.0015454000000000 ]  - [  -0.0010208100000000,  0.0008753800000000, -0.0004412400000000 ]  - [   0.0008466800000000, -0.0066630200000000, -0.0070218300000000 ]  - [  -0.0026296700000000,  0.0013375600000000,  0.0009331700000000 ]  - [  -0.0025484300000000,  0.0008640500000000,  0.0003007800000000 ]  - [   0.0006372900000000, -0.0037757800000000, -0.0000161300000000 ]  - [   0.0022807500000000, -0.0016429100000000, -0.0030379500000000 ]  - [  -0.0021034600000000,  0.0021148900000000,  0.0045116600000000 ]  - [  -0.0010477300000000,  0.0010749800000000,  0.0005900400000000 ]  - [   0.0012449100000000, -0.0003267000000000, -0.0001136300000000 ]  - [  -0.0029891400000000, -0.0007899300000000, -0.0033448600000000 ]  - [  -0.0002485600000000, -0.0021357300000000,  0.0009042300000000 ]  - 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