B5C6N5

Axis x y z Periodic
1 -0.010 3.627 3.627 True
2 3.625 -0.010 3.627 True
3 3.625 3.627 -0.010 True
Lengths: 5.130 5.128 5.128
Angles: 60.199 60.178 60.178
band structure
dos
Key Value
Uniqe row ID 106
Total energy -134.855 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 1.500
mean_energy 0.435
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID b3667b482678f713e53f4b95bada4bb4
Username mse-gucc
Volume of unit cell 95.789 Ang3