B4C8N4

Axis x y z Periodic
1 -0.016 3.628 3.618 True
2 3.615 0.000 3.602 True
3 3.622 3.619 -0.007 True
Lengths: 5.124 5.103 5.120
Angles: 59.988 60.167 60.248
band structure
dos
Key Value
Uniqe row ID 67
Total energy -136.185 eV
Maximum force 0.006 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 1.919
mean_energy 0.398
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 84c74d809cdf6e7ea9f9128b956cea49
Username mse-gucc
Volume of unit cell 94.963 Ang3