B6C4N6

Axis x y z Periodic
1 0.006 3.632 3.639 True
2 3.632 0.006 3.639 True
3 3.638 3.638 0.000 True
Lengths: 5.142 5.142 5.145
Angles: 59.981 59.981 59.833
band structure
dos
Key Value
Uniqe row ID 115
Total energy -135.119 eV
Maximum force 0.006 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 2.502
mean_energy 0.373
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 4fbc284e4f5e146deb8bd841f8dd5ccc
Username mse-gucc
Volume of unit cell 96.036 Ang3