B4C8N4

Axis x y z Periodic
1 -0.020 3.643 3.639 True
2 3.624 -0.001 3.620 True
3 3.624 3.624 0.000 True
Lengths: 5.150 5.123 5.124
Angles: 59.988 60.162 60.227
band structure
dos
Key Value
Uniqe row ID 83
Total energy -133.313 eV
Maximum force 0.006 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 1.371
mean_energy 0.578
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID c954dde65a73f47257b3a51c5554a5b0
Username mse-gucc
Volume of unit cell 95.861 Ang3