Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 0.007 | 3.629 | 3.640 | True |
2 | 3.629 | 0.007 | 3.640 | True |
3 | 3.636 | 3.636 | 0.000 | True |
Lengths: | 5.140 | 5.140 | 5.141 |
Angles: | 59.991 | 59.991 | 59.779 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 123 |
Total energy | -135.591 eV |
Maximum force | 0.009 eV/Ang |
Maximum stress on unit cell | 0.001 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 | 2.702 |
mean_energy | 0.343 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | b3d71362d46ffd1a9010fb614ee33229 |
Username | mse-gucc |
Volume of unit cell | 95.877 Ang3 |