B3C10N3

Axis x y z Periodic
1 -0.015 3.628 3.630 True
2 3.607 0.006 3.610 True
3 3.613 3.613 0.000 True
Lengths: 5.132 5.103 5.110
Angles: 59.956 60.144 60.060
band structure
dos
Key Value
Uniqe row ID 31
Total energy -135.581 eV
Maximum force 0.006 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 1.166
mean_energy 0.482
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID c2dac36a0fa30685ee0e18c9d935bfd7
Username mse-gucc
Volume of unit cell 94.741 Ang3