B4C8N4

Axis x y z Periodic
1 -0.010 3.650 3.639 True
2 3.625 0.015 3.614 True
3 3.634 3.634 0.006 True
Lengths: 5.154 5.119 5.139
Angles: 59.766 59.989 60.051
band structure
dos
Key Value
Uniqe row ID 78
Total energy -133.446 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 0.717
mean_energy 0.569
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 6c868733d279630eefcbb9b2a79af802
Username mse-gucc
Volume of unit cell 95.729 Ang3