Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.020 | 3.643 | 3.639 | True |
2 | 3.624 | -0.001 | 3.620 | True |
3 | 3.624 | 3.624 | 0.000 | True |
Lengths: | 5.150 | 5.123 | 5.124 |
Angles: | 59.988 | 60.162 | 60.227 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 83 |
Total energy | -133.313 eV |
Maximum force | 0.006 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 195.356 au |
Age | 5.134 years |
Items | |
---|---|
C_rate | 0.500 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | B4C8N4 |
gap | 1.371 |
mean_energy | 0.578 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | c954dde65a73f47257b3a51c5554a5b0 |
Username | mse-gucc |
Volume of unit cell | 95.861 Ang3 |