B3C10N3

Axis x y z Periodic
1 -0.018 3.624 3.619 True
2 3.612 -0.007 3.608 True
3 3.605 3.605 0.000 True
Lengths: 5.121 5.105 5.099
Angles: 60.044 60.146 60.275
band structure
dos
Key Value
Uniqe row ID 51
Total energy -136.676 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 1.303
mean_energy 0.413
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID a4b71e4b2252d7561d85cdeaebe9fa70
Username mse-gucc
Volume of unit cell 94.599 Ang3