B4C8N4

Axis x y z Periodic
1 -0.020 3.631 3.631 True
2 3.610 -0.000 3.610 True
3 3.610 3.610 0.000 True
Lengths: 5.135 5.106 5.106
Angles: 60.000 60.187 60.187
band structure
dos
Key Value
Uniqe row ID 69
Total energy -136.771 eV
Maximum force 0.008 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 1.808
mean_energy 0.361
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID f3f0e5f029c53bf545213da4e3bd2f14
Username mse-gucc
Volume of unit cell 94.904 Ang3