B4C8N4

Axis x y z Periodic
1 -0.101 3.705 3.705 True
2 3.603 -0.000 3.603 True
3 3.603 3.603 0.000 True
Lengths: 5.240 5.096 5.096
Angles: 60.000 60.906 60.906
band structure
dos
Key Value
Uniqe row ID 80
Total energy -131.478 eV
Maximum force 0.008 eV/Ang
Maximum stress on unit cell 0.000 eV/Ang3
Sum of atomic masses in unit cell 195.356 au
Age 5.134 years
Items
C_rate 0.500
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
Chemical formula B4C8N4
gap 0.519
mean_energy 0.692
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 6b10888970db79236a2de3847a74a538
Username mse-gucc
Volume of unit cell 97.524 Ang3