B4C8N4

Axis x y z Periodic
1 -0.002 3.631 3.630 True
2 3.629 0.001 3.627 True
3 3.630 3.627 0.001 True
Lengths: 5.134 5.131 5.131
Angles: 59.952 60.016 60.019
band structure
dos
Key Value
Uniqe row ID 92
Total energy -134.474 eV
Maximum force 0.010 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 0.880
mean_energy 0.505
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID fd80952bd8c14eee2cf593799bdec800
Username mse-gucc
Volume of unit cell 95.574 Ang3