B4C8N4

Axis x y z Periodic
1 -0.019 3.627 3.627 True
2 3.617 -0.009 3.617 True
3 3.617 3.617 -0.009 True
Lengths: 5.129 5.115 5.115
Angles: 60.170 60.263 60.263
band structure
dos
Key Value
Uniqe row ID 79
Total energy -134.384 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 1.248
mean_energy 0.511
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 6e27b19ad1c6eb465bf9b01080bea823
Username mse-gucc
Volume of unit cell 95.398 Ang3