B4C8N4

Axis x y z Periodic
1 -0.007 3.649 3.649 True
2 3.642 -0.000 3.642 True
3 3.642 3.642 0.000 True
Lengths: 5.161 5.151 5.151
Angles: 60.000 60.067 60.067
band structure
dos
Key Value
Uniqe row ID 71
Total energy -129.445 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 0.518
mean_energy 0.819
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 1e9d539b7acae73d9bd5d829db9a34d8
Username mse-gucc
Volume of unit cell 96.913 Ang3