B3C10N3

Axis x y z Periodic
1 -0.002 3.619 3.621 True
2 3.617 -0.000 3.619 True
3 3.625 3.625 -0.008 True
Lengths: 5.119 5.117 5.126
Angles: 60.088 60.108 59.998
band structure
dos
Key Value
Uniqe row ID 33
Total energy -134.246 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 0.422
mean_energy 0.565
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 2ff9e8d092000aabb348ddd8ba7e097d
Username mse-gucc
Volume of unit cell 95.097 Ang3