B3C10N3

Axis x y z Periodic
1 -0.016 3.617 3.622 True
2 3.603 -0.000 3.606 True
3 3.610 3.607 -0.007 True
Lengths: 5.118 5.098 5.103
Angles: 60.060 60.247 60.114
band structure
dos
Key Value
Uniqe row ID 44
Total energy -137.027 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 2.031
mean_energy 0.391
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID 2ab400c2d92009a43349da7c2c12d2b1
Username mse-gucc
Volume of unit cell 94.447 Ang3