B6C4N6

Axis x y z Periodic
1 -0.006 3.628 3.639 True
2 3.628 -0.006 3.639 True
3 3.622 3.622 0.000 True
Lengths: 5.138 5.138 5.122
Angles: 60.104 60.104 60.014
band structure
dos
Key Value
Uniqe row ID 122
Total energy -135.521 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 2.688
mean_energy 0.348
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID ac547931202f914c29852dbe46431f29
Username mse-gucc
Volume of unit cell 95.778 Ang3