# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3f171b46-784a-4506-92b2-34f6eaa9ad6c/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 NbCl3O / P-42_1m (113) / materials id 556422](https://mdr.nims.go.jp/datasets/9cb75a7d-502f-4be3-b06b-b94c9cf14d19)

## 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: "P-42_1m"  number: 113  Hall_symbol: "P -4 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [    11.264264580000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.264264580000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.912695470000000 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.877121650000000,  0.622878350000000,  0.705654150000000 ]    mass: 92.906380  - symbol: Nb # 2    coordinates: [  0.622878350000000,  0.122878350000000,  0.294345850000000 ]    mass: 92.906380  - symbol: Nb # 3    coordinates: [  0.122878350000000,  0.377121650000000,  0.705654150000000 ]    mass: 92.906380  - symbol: Nb # 4    coordinates: [  0.377121650000000,  0.877121650000000,  0.294345850000000 ]    mass: 92.906380  - symbol: Cl # 5    coordinates: [  0.398934280000000,  0.101065720000000,  0.238444740000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.899619490000000,  0.823748130000000,  0.754275700000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.100380510000000,  0.176251870000000,  0.754275700000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.898934280000000,  0.398934280000000,  0.761555260000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.601065720000000,  0.898934280000000,  0.238444740000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.676251870000000,  0.600380510000000,  0.754275700000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.323748130000000,  0.399619490000000,  0.754275700000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.176251870000000,  0.899619490000000,  0.245724300000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.101065720000000,  0.601065720000000,  0.761555260000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.399619490000000,  0.676251870000000,  0.245724300000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.600380510000000,  0.323748130000000,  0.245724300000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.823748130000000,  0.100380510000000,  0.245724300000000 ]    mass: 35.453000  - symbol: O  # 17    coordinates: [  0.612211580000000,  0.112211580000000,  0.755858310000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.887788420000000,  0.612211580000000,  0.244141690000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.112211580000000,  0.387788420000000,  0.244141690000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.387788420000000,  0.887788420000000,  0.755858310000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.088776323824595,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.088776323824595,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.255578285523969 ] # c*unit_cell:  lattice:  - [    11.264264580000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.264264580000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.912695470000000 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.877121650000000,  0.622878350000000,  0.705654150000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 2    coordinates: [  0.622878350000000,  0.122878350000000,  0.294345850000000 ]    mass: 92.906380    reduced_to: 2  - symbol: Nb # 3    coordinates: [  0.122878350000000,  0.377121650000000,  0.705654150000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 4    coordinates: [  0.377121650000000,  0.877121650000000,  0.294345850000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.398934280000000,  0.101065720000000,  0.238444740000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.899619490000000,  0.823748130000000,  0.754275700000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.100380510000000,  0.176251870000000,  0.754275700000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.898934280000000,  0.398934280000000,  0.761555260000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.601065720000000,  0.898934280000000,  0.238444740000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.676251870000000,  0.600380510000000,  0.754275700000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.323748130000000,  0.399619490000000,  0.754275700000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.176251870000000,  0.899619490000000,  0.245724300000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.101065720000000,  0.601065720000000,  0.761555260000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.399619490000000,  0.676251870000000,  0.245724300000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.600380510000000,  0.323748130000000,  0.245724300000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.823748130000000,  0.100380510000000,  0.245724300000000 ]    mass: 35.453000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.612211580000000,  0.112211580000000,  0.755858310000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.887788420000000,  0.612211580000000,  0.244141690000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.112211580000000,  0.387788420000000,  0.244141690000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.387788420000000,  0.887788420000000,  0.755858310000000 ]    mass: 15.999400    reduced_to: 20supercell:  lattice:  - [    11.264264580000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.264264580000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.738086410000001 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.877121650000000,  0.622878350000000,  0.235218050000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 2    coordinates: [  0.877121650000000,  0.622878350000000,  0.568551383333333 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 3    coordinates: [  0.877121650000000,  0.622878350000000,  0.901884716666667 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 4    coordinates: [  0.622878350000000,  0.122878350000000,  0.098115283333333 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 5    coordinates: [  0.622878350000000,  0.122878350000000,  0.431448616666667 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 6    coordinates: [  0.622878350000000,  0.122878350000000,  0.764781950000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 7    coordinates: [  0.122878350000000,  0.377121650000000,  0.235218050000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 8    coordinates: [  0.122878350000000,  0.377121650000000,  0.568551383333333 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 9    coordinates: [  0.122878350000000,  0.377121650000000,  0.901884716666667 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 10    coordinates: [  0.377121650000000,  0.877121650000000,  0.098115283333333 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.377121650000000,  0.877121650000000,  0.431448616666667 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 12    coordinates: [  0.377121650000000,  0.877121650000000,  0.764781950000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Cl # 13    coordinates: [  0.398934280000000,  0.101065720000000,  0.079481580000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.398934280000000,  0.101065720000000,  0.412814913333333 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 15    coordinates: [  0.398934280000000,  0.101065720000000,  0.746148246666667 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 16    coordinates: [  0.899619490000000,  0.823748130000000,  0.251425233333333 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.899619490000000,  0.823748130000000,  0.584758566666667 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 18    coordinates: [  0.899619490000000,  0.823748130000000,  0.918091900000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 19    coordinates: [  0.100380510000000,  0.176251870000000,  0.251425233333333 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.100380510000000,  0.176251870000000,  0.584758566666667 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 21    coordinates: [  0.100380510000000,  0.176251870000000,  0.918091900000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 22    coordinates: [  0.898934280000000,  0.398934280000000,  0.253851753333333 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.898934280000000,  0.398934280000000,  0.587185086666667 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 24    coordinates: [  0.898934280000000,  0.398934280000000,  0.920518420000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 25    coordinates: [  0.601065720000000,  0.898934280000000,  0.079481580000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.601065720000000,  0.898934280000000,  0.412814913333333 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.601065720000000,  0.898934280000000,  0.746148246666667 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 28    coordinates: [  0.676251870000000,  0.600380510000000,  0.251425233333333 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.676251870000000,  0.600380510000000,  0.584758566666667 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 30    coordinates: [  0.676251870000000,  0.600380510000000,  0.918091900000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 31    coordinates: [  0.323748130000000,  0.399619490000000,  0.251425233333333 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.323748130000000,  0.399619490000000,  0.584758566666667 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 33    coordinates: [  0.323748130000000,  0.399619490000000,  0.918091900000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 34    coordinates: [  0.176251870000000,  0.899619490000000,  0.081908100000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 35    coordinates: [  0.176251870000000,  0.899619490000000,  0.415241433333333 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 36    coordinates: [  0.176251870000000,  0.899619490000000,  0.748574766666667 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 37    coordinates: [  0.101065720000000,  0.601065720000000,  0.253851753333333 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.101065720000000,  0.601065720000000,  0.587185086666667 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.101065720000000,  0.601065720000000,  0.920518420000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 40    coordinates: [  0.399619490000000,  0.676251870000000,  0.081908100000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 41    coordinates: [  0.399619490000000,  0.676251870000000,  0.415241433333333 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 42    coordinates: [  0.399619490000000,  0.676251870000000,  0.748574766666667 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 43    coordinates: [  0.600380510000000,  0.323748130000000,  0.081908100000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.600380510000000,  0.323748130000000,  0.415241433333333 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 45    coordinates: [  0.600380510000000,  0.323748130000000,  0.748574766666667 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 46    coordinates: [  0.823748130000000,  0.100380510000000,  0.081908100000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 47    coordinates: [  0.823748130000000,  0.100380510000000,  0.415241433333333 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 48    coordinates: [  0.823748130000000,  0.100380510000000,  0.748574766666667 ]    mass: 35.453000    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.612211580000000,  0.112211580000000,  0.251952770000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.612211580000000,  0.112211580000000,  0.585286103333333 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.612211580000000,  0.112211580000000,  0.918619436666667 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.887788420000000,  0.612211580000000,  0.081380563333333 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.887788420000000,  0.612211580000000,  0.414713896666667 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 54    coordinates: [  0.887788420000000,  0.612211580000000,  0.748047230000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 55    coordinates: [  0.112211580000000,  0.387788420000000,  0.081380563333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.112211580000000,  0.387788420000000,  0.414713896666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.112211580000000,  0.387788420000000,  0.748047230000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.387788420000000,  0.887788420000000,  0.251952770000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.387788420000000,  0.887788420000000,  0.585286103333333 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 60    coordinates: [  0.387788420000000,  0.887788420000000,  0.918619436666667 ]    mass: 15.999400    reduced_to: 58born_effective_charge:- # 1 (Nb)  - [  3.940924120000000, -0.418073320000000, -0.382753300000000 ]  - [ -0.418073320000000,  3.940924120000000,  0.382753300000000 ]  - [ -0.243176710000000,  0.243176710000000,  7.997008110000000 ]- # 2 (Nb)  - [  3.940924120000000,  0.418073320000000, -0.382753300000000 ]  - [  0.418073320000000,  3.940924120000000, -0.382753300000000 ]  - [ -0.243176710000000, -0.243176710000000,  7.997008110000000 ]- # 3 (Nb)  - [  3.940924120000000, -0.418073320000000,  0.382753300000000 ]  - [ -0.418073320000000,  3.940924120000000, -0.382753300000000 ]  - [  0.243176710000000, -0.243176710000000,  7.997008110000000 ]- # 4 (Nb)  - [  3.940924120000000,  0.418073320000000,  0.382753300000000 ]  - [  0.418073320000000,  3.940924120000000,  0.382753300000000 ]  - [  0.243176710000000,  0.243176710000000,  7.997008110000000 ]- # 5 (Cl)  - [ -1.301418830000000, -0.405065370000000, -0.043971140000000 ]  - [ -0.405065370000000, -1.301418830000000,  0.043971140000000 ]  - [ -0.021578570000000,  0.021578560000000, -0.475816180000000 ]- # 6 (Cl)  - [ -0.228409420000000,  0.016457660000000,  0.006915500000000 ]  - [ -0.177967850000000, -1.734922420000000, -0.169759500000000 ]  - [ -0.024498060000000, -0.116132340000000, -0.356306950000000 ]- # 7 (Cl)  - [ -0.228409420000000,  0.016457660000000, -0.006915500000000 ]  - [ -0.177967850000000, -1.734922420000000,  0.169759500000000 ]  - [  0.024498060000000,  0.116132340000000, -0.356306950000000 ]- # 8 (Cl)  - [ -1.301418830000000,  0.405065370000000,  0.043971140000000 ]  - [  0.405065370000000, -1.301418830000000,  0.043971140000000 ]  - [  0.021578560000000,  0.021578570000000, -0.475816180000000 ]- # 9 (Cl)  - [ -1.301418830000000, -0.405065370000000,  0.043971140000000 ]  - [ -0.405065370000000, -1.301418830000000, -0.043971140000000 ]  - [  0.021578570000000, -0.021578560000000, -0.475816180000000 ]- # 10 (Cl)  - [ -1.734922420000000, -0.177967850000000,  0.169759500000000 ]  - [  0.016457660000000, -0.228409420000000, -0.006915500000000 ]  - [  0.116132340000000,  0.024498060000000, -0.356306950000000 ]- # 11 (Cl)  - [ -1.734922420000000, -0.177967850000000, -0.169759500000000 ]  - [  0.016457660000000, -0.228409420000000,  0.006915500000000 ]  - [ -0.116132340000000, -0.024498060000000, -0.356306950000000 ]- # 12 (Cl)  - [ -1.734922420000000,  0.177967850000000, -0.169759500000000 ]  - [ -0.016457660000000, -0.228409420000000, -0.006915500000000 ]  - [ -0.116132340000000,  0.024498060000000, -0.356306950000000 ]- # 13 (Cl)  - [ -1.301418830000000,  0.405065370000000, -0.043971140000000 ]  - [  0.405065370000000, -1.301418830000000, -0.043971140000000 ]  - [ -0.021578560000000, -0.021578570000000, -0.475816180000000 ]- # 14 (Cl)  - [ -0.228409420000000, -0.016457660000000, -0.006915500000000 ]  - [  0.177967850000000, -1.734922420000000, -0.169759500000000 ]  - [  0.024498060000000, -0.116132340000000, -0.356306950000000 ]- # 15 (Cl)  - [ -0.228409420000000, -0.016457660000000,  0.006915500000000 ]  - [  0.177967850000000, -1.734922420000000,  0.169759500000000 ]  - [ -0.024498060000000,  0.116132340000000, -0.356306950000000 ]- # 16 (Cl)  - [ -1.734922420000000,  0.177967850000000,  0.169759500000000 ]  - [ -0.016457660000000, -0.228409420000000,  0.006915500000000 ]  - [  0.116132340000000, -0.024498060000000, -0.356306950000000 ]- # 17 (O)  - [ -0.676173460000000, -0.178134500000000,  0.289084520000000 ]  - [ -0.178134500000000, -0.676173460000000,  0.289084520000000 ]  - [  0.180656690000000,  0.180656690000000, -6.808578030000000 ]- # 18 (O)  - [ -0.676173460000000,  0.178134500000000,  0.289084520000000 ]  - [  0.178134500000000, -0.676173460000000, -0.289084520000000 ]  - [  0.180656690000000, -0.180656690000000, -6.808578030000000 ]- # 19 (O)  - [ -0.676173460000000,  0.178134500000000, -0.289084520000000 ]  - [  0.178134500000000, -0.676173460000000,  0.289084520000000 ]  - [ -0.180656690000000,  0.180656690000000, -6.808578030000000 ]- # 20 (O)  - [ -0.676173460000000, -0.178134500000000, -0.289084520000000 ]  - [ -0.178134500000000, -0.676173460000000, -0.289084520000000 ]  - [ -0.180656690000000, -0.180656690000000, -6.808578030000000 ]dielectric_constant:  - [  3.560761490000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.560761490000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.325696040000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1898314500000000, -0.0141247000000000,  0.0059814000000000 ]  - [  -0.0052694000000000, -0.0032638500000000, -0.0078684900000000 ]  - [  -0.0053102400000000, -0.0032598200000000, -0.0114914600000000 ]  - [  -0.0044836100000000, -0.0023945000000000,  0.0076205700000000 ]  - [  -0.0044975800000000, -0.0020695200000000,  0.0065769800000000 ]  - [  -0.0039080200000000, -0.0040714800000000,  0.0070906500000000 ]  - [  -0.0082069600000000, -0.0299681800000000, -0.0053978600000000 ]  - [  -0.0045470900000000,  0.0023882400000000, -0.0012080100000000 ]  - [  -0.0045584900000000,  0.0024091600000000, -0.0124936600000000 ]  - [   0.0100694700000000,  0.0024006600000000,  0.0078735700000000 ]  - [   0.0097616300000000,  0.0020775400000000,  0.0071793100000000 ]  - [   0.0052917600000000,  0.0040698400000000,  0.0073439200000000 ]  - [  -0.0001479000000000, -0.0006350000000000, -0.0009578300000000 ]  - [  -0.0001753200000000, -0.0005321000000000, -0.0008918200000000 ]  - [   0.0004354900000000, -0.0007803500000000, -0.0008524600000000 ]  - 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