B6C4N6

Axis x y z Periodic
1 -0.009 3.623 3.623 True
2 3.623 -0.009 3.623 True
3 3.623 3.623 -0.009 True
Lengths: 5.124 5.124 5.124
Angles: 60.164 60.164 60.164
band structure
dos
Key Value
Uniqe row ID 120
Total energy -135.897 eV
Maximum force 0.008 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 3.047
mean_energy 0.324
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 6f5daf5515223d47908c93aca782a176
Username mse-gucc
Volume of unit cell 95.489 Ang3