B4C8N4

Axis x y z Periodic
1 -0.001 3.628 3.619 True
2 3.628 -0.001 3.619 True
3 3.651 3.651 -0.023 True
Lengths: 5.124 5.124 5.163
Angles: 60.177 60.177 60.094
band structure
dos
Key Value
Uniqe row ID 72
Total energy -132.167 eV
Maximum force 0.011 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 0.542
mean_energy 0.649
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 52f4f43cca056f7ae90b3bcf4905468c
Username mse-gucc
Volume of unit cell 96.186 Ang3