B6C4N6

Axis x y z Periodic
1 0.003 3.641 3.651 True
2 3.630 0.010 3.643 True
3 3.639 3.642 0.002 True
Lengths: 5.156 5.143 5.148
Angles: 59.967 59.984 59.778
band structure
dos
Key Value
Uniqe row ID 117
Total energy -133.727 eV
Maximum force 0.007 eV/Ang
Maximum stress on unit cell 0.000 eV/Ang3
Sum of atomic masses in unit cell 196.946 au
Age 5.134 years
Items
C_rate 0.250
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
Chemical formula B6C4N6
gap 1.464
mean_energy 0.460
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID f33e2c6761987a759ef57ab55947e8c6
Username mse-gucc
Volume of unit cell 96.337 Ang3