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 |