B4C8N4

Axis x y z Periodic
1 0.000 3.602 3.651 True
2 3.608 -0.000 3.651 True
3 3.608 3.602 0.000 True
Lengths: 5.128 5.132 5.098
Angles: 60.170 60.250 59.580
band structure
dos
Key Value
Uniqe row ID 85
Total energy -135.560 eV
Maximum force 0.004 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 2.099
mean_energy 0.437
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 4289ba4f0ca2bcd637c6c61a0bddf761
Username mse-gucc
Volume of unit cell 94.866 Ang3