B5C6N5

Axis x y z Periodic
1 0.013 3.646 3.646 True
2 3.643 0.011 3.647 True
3 3.643 3.647 0.011 True
Lengths: 5.156 5.155 5.155
Angles: 59.849 59.764 59.764
band structure
dos
Key Value
Uniqe row ID 107
Total energy -132.523 eV
Maximum force 0.009 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 0.836
mean_energy 0.581
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 18d3b1a4bab7f856814e2fd7af7e3f47
Username mse-gucc
Volume of unit cell 96.415 Ang3