B6C4N6

Axis x y z Periodic
1 -0.008 3.626 3.640 True
2 3.622 -0.002 3.634 True
3 3.620 3.618 0.000 True
Lengths: 5.138 5.131 5.119
Angles: 60.061 60.142 59.971
band structure
dos
Key Value
Uniqe row ID 118
Total energy -136.520 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 5.135 years
Items
C_rate 0.250
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
Chemical formula B6C4N6
gap 2.493
mean_energy 0.285
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID e2cef4e34764ef1c426da692f13447d6
Username mse-gucc
Volume of unit cell 95.537 Ang3