B4C8N4

Axis x y z Periodic
1 0.009 3.657 3.657 True
2 3.667 -0.000 3.667 True
3 3.667 3.667 0.000 True
Lengths: 5.172 5.186 5.186
Angles: 60.000 59.916 59.916
band structure
dos
Key Value
Uniqe row ID 88
Total energy -125.225 eV
Maximum force 0.008 eV/Ang
Maximum stress on unit cell 0.000 eV/Ang3
Sum of atomic masses in unit cell 195.356 au
Age 5.134 years
Items
C_rate 0.500
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
Chemical formula B4C8N4
gap 0
mean_energy 1.083
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 4bdd59115d392f69b0b684e13fac11d5
Username mse-gucc
Volume of unit cell 98.222 Ang3