B4C8N4

Axis x y z Periodic
1 0.001 3.626 3.617 True
2 3.630 -0.004 3.622 True
3 3.626 3.626 0.000 True
Lengths: 5.122 5.128 5.129
Angles: 59.996 59.955 60.110
band structure
dos
Key Value
Uniqe row ID 56
Total energy -134.768 eV
Maximum force 0.009 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 1.507
mean_energy 0.487
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 58b75403b3e40e8c1dfd298e5307d0de
Username mse-gucc
Volume of unit cell 95.287 Ang3