B6C4N6

Axis x y z Periodic
1 0.000 3.637 3.645 True
2 3.625 0.013 3.632 True
3 3.638 3.638 0.000 True
Lengths: 5.149 5.131 5.145
Angles: 59.912 60.029 59.810
band structure
dos
Key Value
Uniqe row ID 116
Total energy -135.209 eV
Maximum force 0.005 eV/Ang
Maximum stress on unit cell 0.000 eV/Ang3
Sum of atomic masses in unit cell 196.946 au
Age 5.134 years
Items
C_rate 0.250
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
Chemical formula B6C4N6
gap 1.723
mean_energy 0.367
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID bb3b8e732395ac98436fe3794023880b
Username mse-gucc
Volume of unit cell 95.936 Ang3