B4C8N4

Axis x y z Periodic
1 -0.023 3.647 3.638 True
2 3.611 0.012 3.603 True
3 3.624 3.624 0.000 True
Lengths: 5.151 5.101 5.124
Angles: 59.849 60.173 60.180
band structure
dos
Key Value
Uniqe row ID 91
Total energy -134.906 eV
Maximum force 0.007 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 1.008
mean_energy 0.478
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID d312f6709824a676cc509a8a7303c740
Username mse-gucc
Volume of unit cell 95.366 Ang3