B3C10N3

Axis x y z Periodic
1 -0.014 3.610 3.628 True
2 3.610 -0.014 3.628 True
3 3.599 3.599 -0.003 True
Lengths: 5.118 5.118 5.090
Angles: 60.236 60.236 60.090
band structure
dos
Key Value
Uniqe row ID 50
Total energy -135.624 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 1.110
mean_energy 0.479
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID ca0cc9f2a0b8b0db7665eb7f4f93f8ee
Username mse-gucc
Volume of unit cell 94.677 Ang3