B4C8N4

Axis x y z Periodic
1 -0.014 3.623 3.620 True
2 3.618 -0.001 3.607 True
3 3.628 3.621 -0.011 True
Lengths: 5.122 5.109 5.126
Angles: 60.034 60.253 60.203
band structure
dos
Key Value
Uniqe row ID 93
Total energy -135.248 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 1.418
mean_energy 0.457
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 7c35de240ca3bb621184d86137869ca0
Username mse-gucc
Volume of unit cell 95.198 Ang3