B4C8N4

Axis x y z Periodic
1 -0.007 3.635 3.622 True
2 3.625 -0.004 3.619 True
3 3.621 3.628 -0.000 True
Lengths: 5.131 5.122 5.126
Angles: 60.044 59.975 60.183
band structure
dos
Key Value
Uniqe row ID 66
Total energy -134.274 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 1.353
mean_energy 0.518
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID e863e8aa906fa056a8397ad068c32398
Username mse-gucc
Volume of unit cell 95.422 Ang3