B4C8N4

Axis x y z Periodic
1 -0.009 3.635 3.621 True
2 3.635 -0.009 3.621 True
3 3.626 3.626 0.000 True
Lengths: 5.131 5.131 5.128
Angles: 60.019 60.019 60.288
band structure
dos
Key Value
Uniqe row ID 70
Total energy -133.706 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 2.375
mean_energy 0.553
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 1e298425fbee4cd4b2fe836271cb48b6
Username mse-gucc
Volume of unit cell 95.712 Ang3