B3C10N3

Axis x y z Periodic
1 -0.010 3.612 3.625 True
2 3.612 -0.010 3.625 True
3 3.601 3.601 0.000 True
Lengths: 5.117 5.117 5.093
Angles: 60.154 60.154 60.075
band structure
dos
Key Value
Uniqe row ID 35
Total energy -136.045 eV
Maximum force 0.008 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 1.240
mean_energy 0.453
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 608c9b74d2fdf232b830c7d2ee5afa48
Username mse-gucc
Volume of unit cell 94.565 Ang3