B4C8N4

Axis x y z Periodic
1 -0.020 3.609 3.645 True
2 3.609 -0.020 3.645 True
3 3.589 3.589 0.000 True
Lengths: 5.129 5.129 5.076
Angles: 60.346 60.346 60.041
band structure
dos
Key Value
Uniqe row ID 64
Total energy -135.642 eV
Maximum force 0.004 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 1.668
mean_energy 0.432
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID e4ed70c68ca0a257a1d929b4e1e53382
Username mse-gucc
Volume of unit cell 94.946 Ang3