B5C6N5

Axis x y z Periodic
1 -0.006 3.634 3.629 True
2 3.646 0.003 3.621 True
3 3.641 3.620 0.008 True
Lengths: 5.136 5.138 5.134
Angles: 59.687 60.052 60.164
band structure
dos
Key Value
Uniqe row ID 108
Total energy -134.244 eV
Maximum force 0.007 eV/Ang
Maximum stress on unit cell 0.000 eV/Ang3
Sum of atomic masses in unit cell 196.151 au
Age 5.134 years
Items
C_rate 0.375
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
Chemical formula B5C6N5
gap 1.559
mean_energy 0.473
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 418024afcc2a5231e8df4ca02fcc1f85
Username mse-gucc
Volume of unit cell 95.715 Ang3