B3C10N3

Axis x y z Periodic
1 -0.009 3.613 3.611 True
2 3.612 -0.007 3.610 True
3 3.605 3.605 -0.001 True
Lengths: 5.108 5.107 5.099
Angles: 60.072 60.079 60.160
band structure
dos
Key Value
Uniqe row ID 52
Total energy -137.604 eV
Maximum force 0.009 eV/Ang
Maximum stress on unit cell 0.000 eV/Ang3
Sum of atomic masses in unit cell 194.561 au
Age 5.134 years
Items
C_rate 0.625
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
Chemical formula B3C10N3
gap 1.847
mean_energy 0.355
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID a8f74501a83f301498375bb839eb1e85
Username mse-gucc
Volume of unit cell 94.269 Ang3