B4C8N4

Axis x y z Periodic
1 -0.019 3.628 3.629 True
2 3.609 -0.000 3.610 True
3 3.609 3.609 0.000 True
Lengths: 5.132 5.104 5.103
Angles: 60.006 60.182 60.166
band structure
dos
Key Value
Uniqe row ID 57
Total energy -137.219 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 2.025
mean_energy 0.333
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 9799af768a6c4e626a91b15db8337c5f
Username mse-gucc
Volume of unit cell 94.778 Ang3