B4C8N4

Axis x y z Periodic
1 -0.007 3.622 3.610 True
2 3.621 -0.007 3.610 True
3 3.620 3.620 -0.006 True
Lengths: 5.114 5.113 5.119
Angles: 60.069 60.061 60.247
band structure
dos
Key Value
Uniqe row ID 81
Total energy -136.203 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 1.836
mean_energy 0.397
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID dfd8b5300856e51f9d70ab722ba834d0
Username mse-gucc
Volume of unit cell 94.918 Ang3