B3C10N3

Axis x y z Periodic
1 -0.007 3.613 3.609 True
2 3.611 -0.004 3.607 True
3 3.606 3.606 0.000 True
Lengths: 5.107 5.103 5.100
Angles: 60.021 60.044 60.143
band structure
dos
Key Value
Uniqe row ID 30
Total energy -138.028 eV
Maximum force 0.005 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 2.078
mean_energy 0.329
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID aced53a4a9b90f9a06262616a1653dab
Username mse-gucc
Volume of unit cell 94.144 Ang3