B4C8N4

Axis x y z Periodic
1 -0.013 3.614 3.605 True
2 3.614 -0.013 3.605 True
3 3.611 3.611 -0.010 True
Lengths: 5.105 5.105 5.106
Angles: 60.166 60.166 60.321
band structure
dos
Key Value
Uniqe row ID 95
Total energy -137.579 eV
Maximum force 0.007 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 2.464
mean_energy 0.311
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID bb4c583a55ad403e2c065b5761841f82
Username mse-gucc
Volume of unit cell 94.554 Ang3