B4C8N4

Axis x y z Periodic
1 0.036 3.633 3.633 True
2 3.669 -0.000 3.669 True
3 3.669 3.669 0.000 True
Lengths: 5.138 5.188 5.188
Angles: 60.000 59.675 59.675
band structure
dos
Key Value
Uniqe row ID 55
Total energy -129.195 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 0.455
mean_energy 0.835
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 28e8c8faf8f10208ebd843976d4df3bf
Username mse-gucc
Volume of unit cell 97.304 Ang3