B6C4N6

Axis x y z Periodic
1 0.006 3.643 3.646 True
2 3.643 0.006 3.646 True
3 3.649 3.649 0.000 True
Lengths: 5.154 5.154 5.161
Angles: 59.956 59.956 59.858
band structure
dos
Key Value
Uniqe row ID 119
Total energy -132.265 eV
Maximum force 0.004 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 1.209
mean_energy 0.551
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID ddc88f0db10b85430244db893d024296
Username mse-gucc
Volume of unit cell 96.752 Ang3