B3C10N3

Axis x y z Periodic
1 -0.019 3.620 3.620 True
2 3.607 -0.006 3.607 True
3 3.607 3.607 -0.006 True
Lengths: 5.119 5.101 5.101
Angles: 60.119 60.230 60.230
band structure
dos
Key Value
Uniqe row ID 45
Total energy -135.979 eV
Maximum force 0.009 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 1.648
mean_energy 0.457
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 57589156195ea76e2848561fc47f4a57
Username mse-gucc
Volume of unit cell 94.594 Ang3