B4C8N4

Axis x y z Periodic
1 -0.013 3.636 3.642 True
2 3.640 -0.013 3.642 True
3 3.627 3.623 0.000 True
Lengths: 5.147 5.149 5.127
Angles: 60.112 60.159 60.201
band structure
dos
Key Value
Uniqe row ID 84
Total energy -131.739 eV
Maximum force 0.005 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 0.020
mean_energy 0.676
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 7fd5fc6c491de27fdb893e1f4501c867
Username mse-gucc
Volume of unit cell 96.407 Ang3