B4C8N4

Axis x y z Periodic
1 0.000 3.632 3.622 True
2 3.632 -0.000 3.622 True
3 3.632 3.632 0.000 True
Lengths: 5.129 5.129 5.137
Angles: 59.952 59.952 60.096
band structure
dos
Key Value
Uniqe row ID 68
Total energy -134.934 eV
Maximum force 0.009 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 1.254
mean_energy 0.476
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID b6f8b3a04c6c3b52f3baf315b0650bdf
Username mse-gucc
Volume of unit cell 95.554 Ang3