B4C8N4

Axis x y z Periodic
1 0.001 3.631 3.612 True
2 3.631 0.001 3.612 True
3 3.632 3.632 0.000 True
Lengths: 5.122 5.122 5.136
Angles: 59.904 59.904 60.157
band structure
dos
Key Value
Uniqe row ID 76
Total energy -135.254 eV
Maximum force 0.006 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 1.901
mean_energy 0.456
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID bf19e52a80d9c7eb74dbb24d0718a323
Username mse-gucc
Volume of unit cell 95.244 Ang3