B4C8N4

Axis x y z Periodic
1 -0.001 3.627 3.612 True
2 3.627 -0.001 3.612 True
3 3.626 3.626 0.000 True
Lengths: 5.119 5.119 5.128
Angles: 59.943 59.943 60.160
band structure
dos
Key Value
Uniqe row ID 63
Total energy -135.187 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 1.520
mean_energy 0.460
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID f0822f4b664484ac73c72cb5002ec119
Username mse-gucc
Volume of unit cell 95.070 Ang3