B4C8N4

Axis x y z Periodic
1 -0.021 3.630 3.630 True
2 3.623 -0.010 3.619 True
3 3.623 3.619 -0.010 True
Lengths: 5.134 5.120 5.120
Angles: 60.140 60.293 60.293
band structure
dos
Key Value
Uniqe row ID 59
Total energy -134.527 eV
Maximum force 0.007 eV/Ang
Maximum stress on unit cell 0.000 eV/Ang3
Sum of atomic masses in unit cell 195.356 au
Age 5.134 years
Items
C_rate 0.500
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
Chemical formula B4C8N4
gap 0.860
mean_energy 0.502
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 8bcabccfacd798b962043de81cd09e5e
Username mse-gucc
Volume of unit cell 95.695 Ang3