B3C10N3

Axis x y z Periodic
1 -0.004 3.626 3.619 True
2 3.630 -0.008 3.624 True
3 3.622 3.622 0.000 True
Lengths: 5.123 5.129 5.122
Angles: 60.042 60.003 60.161
band structure
dos
Key Value
Uniqe row ID 46
Total energy -133.930 eV
Maximum force 0.007 eV/Ang
Maximum stress on unit cell 0.000 eV/Ang3
Sum of atomic masses in unit cell 194.561 au
Age 5.134 years
Items
C_rate 0.625
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
Chemical formula B3C10N3
gap 0.087
mean_energy 0.585
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 28bbc9025119e186ef1d53bfcee8e489
Username mse-gucc
Volume of unit cell 95.320 Ang3