B4C8N4

Axis x y z Periodic
1 -0.002 3.632 3.624 True
2 3.627 0.003 3.620 True
3 3.630 3.630 0.000 True
Lengths: 5.131 5.124 5.133
Angles: 59.942 59.984 60.065
band structure
dos
Key Value
Uniqe row ID 74
Total energy -134.923 eV
Maximum force 0.008 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 1.239
mean_energy 0.477
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID b2e3206ed17b162132e67aa92d3dda10
Username mse-gucc
Volume of unit cell 95.437 Ang3