B3C10N3

Axis x y z Periodic
1 -0.001 3.617 3.617 True
2 3.615 -0.002 3.617 True
3 3.615 3.617 -0.002 True
Lengths: 5.115 5.114 5.114
Angles: 60.057 60.020 60.020
band structure
dos
Key Value
Uniqe row ID 47
Total energy -135.987 eV
Maximum force 0.007 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 1.950
mean_energy 0.456
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 17f5ce73870300b605471f6f455f0786
Username mse-gucc
Volume of unit cell 94.647 Ang3