B4C8N4

Axis x y z Periodic
1 0.018 3.633 3.633 True
2 3.651 -0.000 3.651 True
3 3.651 3.651 0.000 True
Lengths: 5.138 5.163 5.163
Angles: 60.000 59.838 59.838
band structure
dos
Key Value
Uniqe row ID 75
Total energy -131.495 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 0.568
mean_energy 0.691
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID fb9d6054f5d71ca960c7ad9067bb16b9
Username mse-gucc
Volume of unit cell 96.599 Ang3