B3C10N3

Axis x y z Periodic
1 0.003 3.636 3.636 True
2 3.639 -0.000 3.639 True
3 3.639 3.639 0.000 True
Lengths: 5.142 5.147 5.147
Angles: 60.000 59.974 59.974
band structure
dos
Key Value
Uniqe row ID 39
Total energy -130.128 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 0.023
mean_energy 0.823
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 882e0b58b36b5b86f5a69a3394b4b99f
Username mse-gucc
Volume of unit cell 96.276 Ang3