B5C6N5

Axis x y z Periodic
1 0.006 3.629 3.623 True
2 3.634 -0.000 3.629 True
3 3.645 3.646 -0.011 True
Lengths: 5.128 5.135 5.155
Angles: 60.091 60.018 60.004
band structure
dos
Key Value
Uniqe row ID 114
Total energy -133.976 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 1.196
mean_energy 0.490
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID d5f6b0d1c53ea031ea3156ac2a91eb63
Username mse-gucc
Volume of unit cell 96.080 Ang3