B4C8N4

Axis x y z Periodic
1 -0.002 3.633 3.631 True
2 3.629 0.001 3.627 True
3 3.631 3.631 0.000 True
Lengths: 5.136 5.131 5.134
Angles: 59.979 60.013 60.032
band structure
dos
Key Value
Uniqe row ID 65
Total energy -134.028 eV
Maximum force 0.007 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 0.553
mean_energy 0.533
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 4cc0362eae908690f9d2f3ea9f0f1fbe
Username mse-gucc
Volume of unit cell 95.703 Ang3