B3C10N3

Axis x y z Periodic
1 -0.024 3.613 3.613 True
2 3.596 -0.006 3.595 True
3 3.596 3.595 -0.006 True
Lengths: 5.109 5.085 5.085
Angles: 60.103 60.284 60.284
band structure
dos
Key Value
Uniqe row ID 40
Total energy -139.026 eV
Maximum force 0.031 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 2.757
mean_energy 0.266
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID b0b0008119f7e392e24da5bb9c80a74a
Username mse-gucc
Volume of unit cell 93.896 Ang3