B4C8N4

Axis x y z Periodic
1 0.017 3.631 3.632 True
2 3.646 0.001 3.648 True
3 3.647 3.647 0.000 True
Lengths: 5.136 5.158 5.158
Angles: 60.001 59.859 59.824
band structure
dos
Key Value
Uniqe row ID 61
Total energy -131.920 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 0.618
mean_energy 0.665
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID db9be757a67f711adf4b8b107bfdcf65
Username mse-gucc
Volume of unit cell 96.374 Ang3