B4C8N4

Axis x y z Periodic
1 -0.028 3.635 3.635 True
2 3.607 -0.000 3.607 True
3 3.607 3.607 0.000 True
Lengths: 5.140 5.101 5.101
Angles: 60.000 60.253 60.253
band structure
dos
Key Value
Uniqe row ID 73
Total energy -136.723 eV
Maximum force 0.008 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 2.767
mean_energy 0.364
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 15837c2e963746edc3674f193dd7948c
Username mse-gucc
Volume of unit cell 94.945 Ang3