B4C8N4

Axis x y z Periodic
1 -0.010 3.636 3.622 True
2 3.622 -0.002 3.614 True
3 3.615 3.621 0.005 True
Lengths: 5.132 5.117 5.116
Angles: 59.971 59.960 60.210
band structure
dos
Key Value
Uniqe row ID 90
Total energy -135.693 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 2.358
mean_energy 0.429
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 91d89f50f8a02424184c392462d8d2fa
Username mse-gucc
Volume of unit cell 95.099 Ang3