B3C10N3

Axis x y z Periodic
1 -0.001 3.621 3.621 True
2 3.618 -0.002 3.622 True
3 3.618 3.622 -0.002 True
Lengths: 5.121 5.120 5.120
Angles: 60.079 60.007 60.007
band structure
dos
Key Value
Uniqe row ID 37
Total energy -135.294 eV
Maximum force 0.010 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 0.914
mean_energy 0.500
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 36843892b0e5c8cc9b5ce98ca889951e
Username mse-gucc
Volume of unit cell 94.970 Ang3