B4C8N4

Axis x y z Periodic
1 -0.008 3.637 3.626 True
2 3.626 0.007 3.611 True
3 3.641 3.636 -0.008 True
Lengths: 5.136 5.117 5.146
Angles: 59.925 60.122 60.127
band structure
dos
Key Value
Uniqe row ID 82
Total energy -133.525 eV
Maximum force 0.005 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 0.689
mean_energy 0.564
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 23bbb54cd45f7849859d6b61eb5324dd
Username mse-gucc
Volume of unit cell 95.750 Ang3