# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7034ae0c-3996-42ab-9322-cd765cccef97/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 NbBiO4 / Pnna (52) / materials id 23413](https://mdr.nims.go.jp/datasets/88691e3b-83b7-4809-b00b-269a1ac69b21)

## 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: "Pnna"  number: 52  Hall_symbol: "-P 2a 2bc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     5.728990570000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.658090150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.020965450000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.922573340000000,  0.400911810000000,  0.917715510000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.577426660000000,  0.599088190000000,  0.917715510000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.922573340000000,  0.099088190000000,  0.582284490000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.577426660000000,  0.900911810000000,  0.582284490000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.077426660000000,  0.599088190000000,  0.082284490000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.422573340000000,  0.400911810000000,  0.082284490000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.077426660000000,  0.900911810000000,  0.417715510000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.422573340000000,  0.099088190000000,  0.417715510000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.142557680000000,  0.309521080000000,  0.506264150000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.357442320000000,  0.690478920000000,  0.506264150000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.142557680000000,  0.190478920000000,  0.993735850000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.357442320000000,  0.809521080000000,  0.993735850000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.857442320000000,  0.690478920000000,  0.493735850000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.642557680000000,  0.309521080000000,  0.493735850000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.857442320000000,  0.809521080000000,  0.006264150000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.642557680000000,  0.190478920000000,  0.006264150000000 ]    mass: 15.999400  - symbol: Nb # 17    coordinates: [  0.849291050000000,  0.250000000000000,  0.750000000000000 ]    mass: 92.906380  - symbol: Nb # 18    coordinates: [  0.650708950000000,  0.750000000000000,  0.750000000000000 ]    mass: 92.906380  - symbol: Nb # 19    coordinates: [  0.150708950000000,  0.750000000000000,  0.250000000000000 ]    mass: 92.906380  - symbol: Nb # 20    coordinates: [  0.349291050000000,  0.250000000000000,  0.250000000000000 ]    mass: 92.906380  - symbol: Bi # 21    coordinates: [  0.750000000000000,  0.000000000000000,  0.275445160000000 ]    mass: 208.980400  - symbol: Bi # 22    coordinates: [  0.750000000000000,  0.500000000000000,  0.224554840000000 ]    mass: 208.980400  - symbol: Bi # 23    coordinates: [  0.250000000000000,  0.000000000000000,  0.724554840000000 ]    mass: 208.980400  - symbol: Bi # 24    coordinates: [  0.250000000000000,  0.500000000000000,  0.775445160000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [     0.174550819691784,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.085777343212602,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.199164883717732 ] # c*unit_cell:  lattice:  - [     5.728990570000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.658090150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.020965450000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.922573340000000,  0.400911810000000,  0.917715510000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.577426660000000,  0.599088190000000,  0.917715510000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.922573340000000,  0.099088190000000,  0.582284490000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.577426660000000,  0.900911810000000,  0.582284490000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.077426660000000,  0.599088190000000,  0.082284490000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.422573340000000,  0.400911810000000,  0.082284490000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.077426660000000,  0.900911810000000,  0.417715510000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.422573340000000,  0.099088190000000,  0.417715510000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.142557680000000,  0.309521080000000,  0.506264150000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.357442320000000,  0.690478920000000,  0.506264150000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.142557680000000,  0.190478920000000,  0.993735850000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.357442320000000,  0.809521080000000,  0.993735850000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.857442320000000,  0.690478920000000,  0.493735850000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.642557680000000,  0.309521080000000,  0.493735850000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.857442320000000,  0.809521080000000,  0.006264150000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.642557680000000,  0.190478920000000,  0.006264150000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Nb # 17    coordinates: [  0.849291050000000,  0.250000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 18    coordinates: [  0.650708950000000,  0.750000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 18  - symbol: Nb # 19    coordinates: [  0.150708950000000,  0.750000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 20    coordinates: [  0.349291050000000,  0.250000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 20  - symbol: Bi # 21    coordinates: [  0.750000000000000,  0.000000000000000,  0.275445160000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 22    coordinates: [  0.750000000000000,  0.500000000000000,  0.224554840000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 23    coordinates: [  0.250000000000000,  0.000000000000000,  0.724554840000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 24    coordinates: [  0.250000000000000,  0.500000000000000,  0.775445160000000 ]    mass: 208.980400    reduced_to: 24supercell:  lattice:  - [    11.457981139999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.658090150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.062896350000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.461286670000000,  0.400911810000000,  0.305905170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.961286670000000,  0.400911810000000,  0.305905170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.461286670000000,  0.400911810000000,  0.639238503333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.961286670000000,  0.400911810000000,  0.639238503333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.461286670000000,  0.400911810000000,  0.972571836666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.961286670000000,  0.400911810000000,  0.972571836666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.288713330000000,  0.599088190000000,  0.305905170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.788713330000000,  0.599088190000000,  0.305905170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.288713330000000,  0.599088190000000,  0.639238503333333 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.788713330000000,  0.599088190000000,  0.639238503333333 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 11    coordinates: [  0.288713330000000,  0.599088190000000,  0.972571836666667 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 12    coordinates: [  0.788713330000000,  0.599088190000000,  0.972571836666667 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 13    coordinates: [  0.461286670000000,  0.099088190000000,  0.194094830000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.961286670000000,  0.099088190000000,  0.194094830000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.461286670000000,  0.099088190000000,  0.527428163333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.961286670000000,  0.099088190000000,  0.527428163333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.461286670000000,  0.099088190000000,  0.860761496666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 18    coordinates: [  0.961286670000000,  0.099088190000000,  0.860761496666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 19    coordinates: [  0.288713330000000,  0.900911810000000,  0.194094830000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.788713330000000,  0.900911810000000,  0.194094830000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.288713330000000,  0.900911810000000,  0.527428163333333 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.788713330000000,  0.900911810000000,  0.527428163333333 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.288713330000000,  0.900911810000000,  0.860761496666667 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.788713330000000,  0.900911810000000,  0.860761496666667 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.038713330000000,  0.599088190000000,  0.027428163333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.538713330000000,  0.599088190000000,  0.027428163333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.038713330000000,  0.599088190000000,  0.360761496666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.538713330000000,  0.599088190000000,  0.360761496666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.038713330000000,  0.599088190000000,  0.694094830000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.538713330000000,  0.599088190000000,  0.694094830000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.211286670000000,  0.400911810000000,  0.027428163333333 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.711286670000000,  0.400911810000000,  0.027428163333333 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.211286670000000,  0.400911810000000,  0.360761496666667 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 34    coordinates: [  0.711286670000000,  0.400911810000000,  0.360761496666667 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 35    coordinates: [  0.211286670000000,  0.400911810000000,  0.694094830000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 36    coordinates: [  0.711286670000000,  0.400911810000000,  0.694094830000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 37    coordinates: [  0.038713330000000,  0.900911810000000,  0.139238503333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.538713330000000,  0.900911810000000,  0.139238503333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.038713330000000,  0.900911810000000,  0.472571836666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.538713330000000,  0.900911810000000,  0.472571836666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.038713330000000,  0.900911810000000,  0.805905170000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.538713330000000,  0.900911810000000,  0.805905170000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.211286670000000,  0.099088190000000,  0.139238503333333 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.711286670000000,  0.099088190000000,  0.139238503333333 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.211286670000000,  0.099088190000000,  0.472571836666667 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.711286670000000,  0.099088190000000,  0.472571836666667 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 47    coordinates: [  0.211286670000000,  0.099088190000000,  0.805905170000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 48    coordinates: [  0.711286670000000,  0.099088190000000,  0.805905170000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 49    coordinates: [  0.071278840000000,  0.309521080000000,  0.168754716666667 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.571278840000000,  0.309521080000000,  0.168754716666667 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.071278840000000,  0.309521080000000,  0.502088050000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.571278840000000,  0.309521080000000,  0.502088050000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.071278840000000,  0.309521080000000,  0.835421383333333 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.571278840000000,  0.309521080000000,  0.835421383333333 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.178721160000000,  0.690478920000000,  0.168754716666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.678721160000000,  0.690478920000000,  0.168754716666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.178721160000000,  0.690478920000000,  0.502088050000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.678721160000000,  0.690478920000000,  0.502088050000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.178721160000000,  0.690478920000000,  0.835421383333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.678721160000000,  0.690478920000000,  0.835421383333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.071278840000000,  0.190478920000000,  0.331245283333333 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.571278840000000,  0.190478920000000,  0.331245283333333 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.071278840000000,  0.190478920000000,  0.664578616666667 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.571278840000000,  0.190478920000000,  0.664578616666667 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.071278840000000,  0.190478920000000,  0.997911950000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 66    coordinates: [  0.571278840000000,  0.190478920000000,  0.997911950000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 67    coordinates: [  0.178721160000000,  0.809521080000000,  0.331245283333333 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.678721160000000,  0.809521080000000,  0.331245283333333 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 69    coordinates: [  0.178721160000000,  0.809521080000000,  0.664578616666667 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 70    coordinates: [  0.678721160000000,  0.809521080000000,  0.664578616666667 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 71    coordinates: [  0.178721160000000,  0.809521080000000,  0.997911950000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 72    coordinates: [  0.678721160000000,  0.809521080000000,  0.997911950000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 73    coordinates: [  0.428721160000000,  0.690478920000000,  0.164578616666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.928721160000000,  0.690478920000000,  0.164578616666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.428721160000000,  0.690478920000000,  0.497911950000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.928721160000000,  0.690478920000000,  0.497911950000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.428721160000000,  0.690478920000000,  0.831245283333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.928721160000000,  0.690478920000000,  0.831245283333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.321278840000000,  0.309521080000000,  0.164578616666667 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.821278840000000,  0.309521080000000,  0.164578616666667 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 81    coordinates: [  0.321278840000000,  0.309521080000000,  0.497911950000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 82    coordinates: [  0.821278840000000,  0.309521080000000,  0.497911950000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 83    coordinates: [  0.321278840000000,  0.309521080000000,  0.831245283333333 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 84    coordinates: [  0.821278840000000,  0.309521080000000,  0.831245283333333 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 85    coordinates: [  0.428721160000000,  0.809521080000000,  0.002088050000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.928721160000000,  0.809521080000000,  0.002088050000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 87    coordinates: [  0.428721160000000,  0.809521080000000,  0.335421383333333 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 88    coordinates: [  0.928721160000000,  0.809521080000000,  0.335421383333333 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 89    coordinates: [  0.428721160000000,  0.809521080000000,  0.668754716666667 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 90    coordinates: [  0.928721160000000,  0.809521080000000,  0.668754716666667 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 91    coordinates: [  0.321278840000000,  0.190478920000000,  0.002088050000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 92    coordinates: [  0.821278840000000,  0.190478920000000,  0.002088050000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 93    coordinates: [  0.321278840000000,  0.190478920000000,  0.335421383333333 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 94    coordinates: [  0.821278840000000,  0.190478920000000,  0.335421383333333 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 95    coordinates: [  0.321278840000000,  0.190478920000000,  0.668754716666667 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 96    coordinates: [  0.821278840000000,  0.190478920000000,  0.668754716666667 ]    mass: 15.999400    reduced_to: 91  - symbol: Nb # 97    coordinates: [  0.424645525000000,  0.250000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 97  - symbol: Nb # 98    coordinates: [  0.924645525000000,  0.250000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 97  - symbol: Nb # 99    coordinates: [  0.424645525000000,  0.250000000000000,  0.583333333333333 ]    mass: 92.906380    reduced_to: 97  - symbol: Nb # 100    coordinates: [  0.924645525000000,  0.250000000000000,  0.583333333333333 ]    mass: 92.906380    reduced_to: 97  - symbol: Nb # 101    coordinates: [  0.424645525000000,  0.250000000000000,  0.916666666666667 ]    mass: 92.906380    reduced_to: 97  - symbol: Nb # 102    coordinates: [  0.924645525000000,  0.250000000000000,  0.916666666666667 ]    mass: 92.906380    reduced_to: 97  - symbol: Nb # 103    coordinates: [  0.325354475000000,  0.750000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 103  - symbol: Nb # 104    coordinates: [  0.825354475000000,  0.750000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 103  - symbol: Nb # 105    coordinates: [  0.325354475000000,  0.750000000000000,  0.583333333333333 ]    mass: 92.906380    reduced_to: 103  - symbol: Nb # 106    coordinates: [  0.825354475000000,  0.750000000000000,  0.583333333333333 ]    mass: 92.906380    reduced_to: 103  - symbol: Nb # 107    coordinates: [  0.325354475000000,  0.750000000000000,  0.916666666666667 ]    mass: 92.906380    reduced_to: 103  - symbol: Nb # 108    coordinates: [  0.825354475000000,  0.750000000000000,  0.916666666666667 ]    mass: 92.906380    reduced_to: 103  - symbol: Nb # 109    coordinates: [  0.075354475000000,  0.750000000000000,  0.083333333333333 ]    mass: 92.906380    reduced_to: 109  - symbol: Nb # 110    coordinates: [  0.575354475000000,  0.750000000000000,  0.083333333333333 ]    mass: 92.906380    reduced_to: 109  - symbol: Nb # 111    coordinates: [  0.075354475000000,  0.750000000000000,  0.416666666666667 ]    mass: 92.906380    reduced_to: 109  - symbol: Nb # 112    coordinates: [  0.575354475000000,  0.750000000000000,  0.416666666666667 ]    mass: 92.906380    reduced_to: 109  - symbol: Nb # 113    coordinates: [  0.075354475000000,  0.750000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 109  - symbol: Nb # 114    coordinates: [  0.575354475000000,  0.750000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 109  - symbol: Nb # 115    coordinates: [  0.174645525000000,  0.250000000000000,  0.083333333333333 ]    mass: 92.906380    reduced_to: 115  - symbol: Nb # 116    coordinates: [  0.674645525000000,  0.250000000000000,  0.083333333333333 ]    mass: 92.906380    reduced_to: 115  - symbol: Nb # 117    coordinates: [  0.174645525000000,  0.250000000000000,  0.416666666666667 ]    mass: 92.906380    reduced_to: 115  - symbol: Nb # 118    coordinates: [  0.674645525000000,  0.250000000000000,  0.416666666666667 ]    mass: 92.906380    reduced_to: 115  - symbol: Nb # 119    coordinates: [  0.174645525000000,  0.250000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 115  - symbol: Nb # 120    coordinates: [  0.674645525000000,  0.250000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 115  - symbol: Bi # 121    coordinates: [  0.375000000000000,  0.000000000000000,  0.091815053333333 ]    mass: 208.980400    reduced_to: 121  - symbol: Bi # 122    coordinates: [  0.875000000000000,  0.000000000000000,  0.091815053333333 ]    mass: 208.980400    reduced_to: 121  - symbol: Bi # 123    coordinates: [  0.375000000000000,  0.000000000000000,  0.425148386666667 ]    mass: 208.980400    reduced_to: 121  - symbol: Bi # 124    coordinates: [  0.875000000000000,  0.000000000000000,  0.425148386666667 ]    mass: 208.980400    reduced_to: 121  - symbol: Bi # 125    coordinates: [  0.375000000000000,  0.000000000000000,  0.758481720000000 ]    mass: 208.980400    reduced_to: 121  - symbol: Bi # 126    coordinates: [  0.875000000000000,  0.000000000000000,  0.758481720000000 ]    mass: 208.980400    reduced_to: 121  - symbol: Bi # 127    coordinates: [  0.375000000000000,  0.500000000000000,  0.074851613333333 ]    mass: 208.980400    reduced_to: 127  - symbol: Bi # 128    coordinates: [  0.875000000000000,  0.500000000000000,  0.074851613333333 ]    mass: 208.980400    reduced_to: 127  - symbol: Bi # 129    coordinates: [  0.375000000000000,  0.500000000000000,  0.408184946666667 ]    mass: 208.980400    reduced_to: 127  - symbol: Bi # 130    coordinates: [  0.875000000000000,  0.500000000000000,  0.408184946666667 ]    mass: 208.980400    reduced_to: 127  - symbol: Bi # 131    coordinates: [  0.375000000000000,  0.500000000000000,  0.741518280000000 ]    mass: 208.980400    reduced_to: 127  - symbol: Bi # 132    coordinates: [  0.875000000000000,  0.500000000000000,  0.741518280000000 ]    mass: 208.980400    reduced_to: 127  - symbol: Bi # 133    coordinates: [  0.125000000000000,  0.000000000000000,  0.241518280000000 ]    mass: 208.980400    reduced_to: 133  - symbol: Bi # 134    coordinates: [  0.625000000000000,  0.000000000000000,  0.241518280000000 ]    mass: 208.980400    reduced_to: 133  - symbol: Bi # 135    coordinates: [  0.125000000000000,  0.000000000000000,  0.574851613333333 ]    mass: 208.980400    reduced_to: 133  - symbol: Bi # 136    coordinates: [  0.625000000000000,  0.000000000000000,  0.574851613333333 ]    mass: 208.980400    reduced_to: 133  - symbol: Bi # 137    coordinates: [  0.125000000000000,  0.000000000000000,  0.908184946666667 ]    mass: 208.980400    reduced_to: 133  - symbol: Bi # 138    coordinates: [  0.625000000000000,  0.000000000000000,  0.908184946666667 ]    mass: 208.980400    reduced_to: 133  - symbol: Bi # 139    coordinates: [  0.125000000000000,  0.500000000000000,  0.258481720000000 ]    mass: 208.980400    reduced_to: 139  - symbol: Bi # 140    coordinates: [  0.625000000000000,  0.500000000000000,  0.258481720000000 ]    mass: 208.980400    reduced_to: 139  - symbol: Bi # 141    coordinates: [  0.125000000000000,  0.500000000000000,  0.591815053333333 ]    mass: 208.980400    reduced_to: 139  - symbol: Bi # 142    coordinates: [  0.625000000000000,  0.500000000000000,  0.591815053333333 ]    mass: 208.980400    reduced_to: 139  - symbol: Bi # 143    coordinates: [  0.125000000000000,  0.500000000000000,  0.925148386666667 ]    mass: 208.980400    reduced_to: 139  - symbol: Bi # 144    coordinates: [  0.625000000000000,  0.500000000000000,  0.925148386666667 ]    mass: 208.980400    reduced_to: 139born_effective_charge:- # 1 (O)  - [ -2.413284580000000, -0.422122480000000,  0.843625480000000 ]  - [ -0.751696100000000, -4.118987640000000, -1.538045140000000 ]  - [  0.360090570000000, -1.415289550000000, -2.344911270000000 ]- # 2 (O)  - [ -2.413284580000000, -0.422122480000000, -0.843625480000000 ]  - [ -0.751696100000000, -4.118987640000000,  1.538045140000000 ]  - [ -0.360090570000000,  1.415289550000000, -2.344911270000000 ]- # 3 (O)  - [ -2.413284580000000,  0.422122480000000, -0.843625480000000 ]  - [  0.751696100000000, -4.118987640000000, -1.538045140000000 ]  - [ -0.360090570000000, -1.415289550000000, -2.344911270000000 ]- # 4 (O)  - [ -2.413284580000000,  0.422122480000000,  0.843625480000000 ]  - [  0.751696100000000, -4.118987640000000,  1.538045140000000 ]  - [  0.360090570000000,  1.415289550000000, -2.344911270000000 ]- # 5 (O)  - [ -2.413284580000000, -0.422122480000000,  0.843625480000000 ]  - [ -0.751696100000000, -4.118987640000000, -1.538045140000000 ]  - [  0.360090570000000, -1.415289550000000, -2.344911270000000 ]- # 6 (O)  - [ -2.413284580000000, -0.422122480000000, -0.843625480000000 ]  - [ -0.751696100000000, -4.118987640000000,  1.538045140000000 ]  - [ -0.360090570000000,  1.415289550000000, -2.344911270000000 ]- # 7 (O)  - [ -2.413284580000000,  0.422122480000000, -0.843625480000000 ]  - [  0.751696100000000, -4.118987640000000, -1.538045140000000 ]  - [ -0.360090570000000, -1.415289550000000, -2.344911270000000 ]- # 8 (O)  - [ -2.413284580000000,  0.422122480000000,  0.843625480000000 ]  - [  0.751696100000000, -4.118987640000000,  1.538045140000000 ]  - [  0.360090570000000,  1.415289550000000, -2.344911270000000 ]- # 9 (O)  - [ -3.115407240000000,  0.406533370000000,  1.899005990000000 ]  - [  0.210845490000000, -2.351252910000000, -0.895443560000000 ]  - [  2.030797290000000, -1.009776880000000, -3.625587260000000 ]- # 10 (O)  - [ -3.115407240000000,  0.406533370000000, -1.899005990000000 ]  - [  0.210845490000000, -2.351252910000000,  0.895443560000000 ]  - [ -2.030797290000000,  1.009776880000000, -3.625587260000000 ]- # 11 (O)  - [ -3.115407240000000, -0.406533370000000, -1.899005990000000 ]  - [ -0.210845490000000, -2.351252910000000, -0.895443560000000 ]  - [ -2.030797290000000, -1.009776880000000, -3.625587260000000 ]- # 12 (O)  - [ -3.115407240000000, -0.406533370000000,  1.899005990000000 ]  - [ -0.210845490000000, -2.351252910000000,  0.895443560000000 ]  - [  2.030797290000000,  1.009776880000000, -3.625587260000000 ]- # 13 (O)  - [ -3.115407240000000,  0.406533370000000,  1.899005990000000 ]  - [  0.210845490000000, -2.351252910000000, -0.895443560000000 ]  - [  2.030797290000000, -1.009776880000000, -3.625587260000000 ]- # 14 (O)  - [ -3.115407240000000,  0.406533370000000, -1.899005990000000 ]  - [  0.210845490000000, -2.351252910000000,  0.895443560000000 ]  - [ -2.030797290000000,  1.009776880000000, -3.625587260000000 ]- # 15 (O)  - [ -3.115407240000000, -0.406533370000000, -1.899005990000000 ]  - [ -0.210845490000000, -2.351252910000000, -0.895443560000000 ]  - [ -2.030797290000000, -1.009776880000000, -3.625587260000000 ]- # 16 (O)  - [ -3.115407240000000, -0.406533370000000,  1.899005990000000 ]  - [ -0.210845490000000, -2.351252910000000,  0.895443560000000 ]  - [  2.030797290000000,  1.009776880000000, -3.625587260000000 ]- # 17 (Nb)  - [  6.698631810000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  7.484682260000000,  0.457320290000000 ]  - [  0.000000000000000, -0.573675960000000,  7.819148180000000 ]- # 18 (Nb)  - [  6.698631810000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  7.484682260000000, -0.457320290000000 ]  - [  0.000000000000000,  0.573675960000000,  7.819148180000000 ]- # 19 (Nb)  - [  6.698631810000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  7.484682260000000,  0.457320290000000 ]  - [  0.000000000000000, -0.573675960000000,  7.819148180000000 ]- # 20 (Nb)  - [  6.698631810000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  7.484682260000000, -0.457320290000000 ]  - [  0.000000000000000,  0.573675960000000,  7.819148180000000 ]- # 21 (Bi)  - [  4.358751820000000, -0.080587130000000,  0.000000000000000 ]  - [ -0.703502680000000,  5.455798850000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.121848880000000 ]- # 22 (Bi)  - [  4.358751820000000,  0.080587130000000,  0.000000000000000 ]  - [  0.703502680000000,  5.455798850000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.121848880000000 ]- # 23 (Bi)  - [  4.358751820000000, -0.080587130000000,  0.000000000000000 ]  - [ -0.703502680000000,  5.455798850000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.121848880000000 ]- # 24 (Bi)  - [  4.358751820000000,  0.080587130000000,  0.000000000000000 ]  - [  0.703502680000000,  5.455798850000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.121848880000000 ]dielectric_constant:  - [  6.072483120000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.821474140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.328088180000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0891709700000000, -0.0204229000000000,  0.0254713500000000 ]  - [   0.0029747600000000, -0.0009378200000000, -0.0012379400000000 ]  - [  -0.0001541800000000, -0.0009237900000000, -0.0005672600000000 ]  - [   0.0010090500000000, -0.0006195900000000, -0.0005814500000000 ]  - [  -0.0001560000000000, -0.0009815100000000, -0.0002667200000000 ]  - [   0.0010106800000000, -0.0012386800000000, -0.0010019100000000 ]  - [   0.0021029000000000, -0.0055274800000000,  0.0019455100000000 ]  - [   0.0090917600000000,  0.0084724600000000,  0.0052526000000000 ]  - [  -0.0003385900000000,  0.0011048500000000, -0.0009305900000000 ]  - [  -0.0004403600000000,  0.0006782300000000, -0.0002303200000000 ]  - [  -0.0003383700000000,  0.0005485800000000, -0.0000619000000000 ]  - [  -0.0004394200000000,  0.0011606100000000, -0.0009135800000000 ]  - [  -0.0022183100000000,  0.0128304600000000,  0.0057207500000000 ]  - [   0.0012949200000000,  0.0006532700000000,  0.0006209800000000 ]  - [  -0.0003124000000000,  0.0010046200000000,  0.0002832700000000 ]  - [   0.0011450500000000,  0.0009016700000000,  0.0006667600000000 ]  - [   0.0000781500000000,  0.0009334400000000,  0.0003094100000000 ]  - [   0.0007337800000000,  0.0006734100000000,  0.0004248600000000 ]  - [   0.0000291800000000, -0.0007879000000000,  0.0003636800000000 ]  - [  -0.0005855000000000,  0.0015016200000000,  0.0001216300000000 ]  - [  -0.0001310300000000, -0.0009860200000000,  0.0001536100000000 ]  - [  -0.0004600800000000, -0.0009482900000000,  0.0006711800000000 ]  - [  -0.0004701000000000, -0.0007159900000000,  0.0003317900000000 ]  - [  -0.0003999800000000, -0.0006954700000000,  0.0002545700000000 ]  - [   0.0002671200000000,  0.0011016500000000,  0.0000945400000000 ]  - [  -0.0013251300000000,  0.0002570200000000,  0.0000693100000000 ]  - [   0.0021246200000000,  0.0009005500000000, -0.0005009800000000 ]  - [  -0.0023947300000000,  0.0112700500000000,  0.0060763100000000 ]  - [  -0.0000201200000000,  0.0006631100000000,  0.0000341200000000 ]  - [  -0.0008108400000000,  0.0008930000000000,  0.0005483000000000 ]  - [   0.0005849300000000, -0.0015670000000000,  0.0011763700000000 ]  - [   0.0005815100000000, -0.0006217200000000, -0.0004545500000000 ]  - [   0.0098033900000000,  0.0005468200000000, -0.0036307000000000 ]  - [   0.0099818700000000, -0.0028486500000000,  0.0056801400000000 ]  - [   0.0004454100000000, -0.0006335700000000,  0.0001295900000000 ]  - [   0.0004426400000000, -0.0008614000000000,  0.0005216900000000 ]  - [   0.0002369200000000, -0.0005690500000000, -0.0000708800000000 ]  - [  -0.0019701600000000,  0.0015686600000000,  0.0000761900000000 ]  - [   0.0002367300000000, -0.0008119100000000, -0.0000488100000000 ]  - [  -0.0019649200000000, -0.0000066500000000, -0.0000817100000000 ]  - [  -0.0001902900000000, -0.0009270100000000, -0.0004061300000000 ]  - [  -0.0006844600000000, -0.0008849000000000, -0.0006644800000000 ]  - [   0.0011067900000000,  0.0015198500000000, -0.0002687100000000 ]  - [   0.0003757900000000,  0.0001894700000000, -0.0002208400000000 ]  - [   0.0003826700000000,  0.0025298400000000, -0.0015968100000000 ]  - [   0.0011005100000000, -0.0009273100000000,  0.0007142100000000 ]  - [   0.0004692700000000,  0.0008945400000000, -0.0004497300000000 ]  - [   0.0004675200000000,  0.0009183400000000, -0.0005929000000000 ]  - [  -0.0022692200000000, -0.0007527700000000, -0.0014958800000000 ]  - [  -0.0009919500000000, -0.0078824800000000, -0.0112579100000000 ]  - [  -0.0015130800000000, -0.0013562400000000, -0.0034839600000000 ]  - [  -0.0052493500000000, -0.0011746700000000,  0.0016490300000000 ]  - [  -0.0033507200000000, -0.0009240500000000, -0.0013718000000000 ]  - [  -0.0040279000000000, -0.0008950000000000, -0.0011102100000000 ]  - [   0.0045206400000000,  0.0001817400000000, -0.0000424400000000 ]  - [   0.0026913100000000,  0.0088464400000000, -0.0061435100000000 ]  - 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