B4C8N4

Axis x y z Periodic
1 0.000 3.627 3.627 True
2 3.621 -0.000 3.627 True
3 3.621 3.627 0.000 True
Lengths: 5.129 5.125 5.125
Angles: 60.049 59.976 59.976
band structure
dos
Key Value
Uniqe row ID 94
Total energy -134.797 eV
Maximum force 0.009 eV/Ang
Maximum stress on unit cell 0.001 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 1.585
mean_energy 0.485
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID f37f01291e0f894a16f6b8b38c18f5e3
Username mse-gucc
Volume of unit cell 95.257 Ang3