B6C4N6

Axis x y z Periodic
1 0.007 3.629 3.640 True
2 3.629 0.007 3.640 True
3 3.636 3.636 0.000 True
Lengths: 5.140 5.140 5.141
Angles: 59.991 59.991 59.779
band structure
dos
Key Value
Uniqe row ID 123
Total energy -135.591 eV
Maximum force 0.009 eV/Ang
Maximum stress on unit cell 0.001 eV/Ang3
Sum of atomic masses in unit cell 196.946 au
Age 5.134 years
Items
C_rate 0.250
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
Chemical formula B6C4N6
gap 2.702
mean_energy 0.343
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID b3d71362d46ffd1a9010fb614ee33229
Username mse-gucc
Volume of unit cell 95.877 Ang3