B5C6N5

Axis x y z Periodic
1 0.019 3.636 3.637 True
2 3.656 -0.001 3.658 True
3 3.655 3.655 0.000 True
Lengths: 5.143 5.171 5.169
Angles: 60.013 59.829 59.815
band structure
dos
Key Value
Uniqe row ID 96
Total energy -130.837 eV
Maximum force 0.008 eV/Ang
Maximum stress on unit cell 0.000 eV/Ang3
Sum of atomic masses in unit cell 196.151 au
Age 5.134 years
Items
C_rate 0.375
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
Chemical formula B5C6N5
gap 0.450
mean_energy 0.686
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 1c2c6595ac3ec1408a52b4eff20f54a3
Username mse-gucc
Volume of unit cell 96.967 Ang3