B5C6N5

Axis x y z Periodic
1 -0.016 3.633 3.630 True
2 3.625 -0.008 3.622 True
3 3.618 3.618 0.000 True
Lengths: 5.136 5.125 5.116
Angles: 60.057 60.127 60.241
band structure
dos
Key Value
Uniqe row ID 104
Total energy -135.226 eV
Maximum force 0.008 eV/Ang
Maximum stress on unit cell 0.000 eV/Ang3
Sum of atomic masses in unit cell 196.151 au
Age 5.134 years
Items
C_rate 0.375
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
Chemical formula B5C6N5
gap 1.679
mean_energy 0.412
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 6165f65c760d052baac71473c57d00e3
Username mse-gucc
Volume of unit cell 95.523 Ang3