Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.019 | 3.628 | 3.629 | True |
2 | 3.609 | -0.000 | 3.610 | True |
3 | 3.609 | 3.609 | 0.000 | True |
Lengths: | 5.132 | 5.104 | 5.103 |
Angles: | 60.006 | 60.182 | 60.166 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 57 |
Total energy | -137.219 eV |
Maximum force | 0.007 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 | 2.025 |
mean_energy | 0.333 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 9799af768a6c4e626a91b15db8337c5f |
Username | mse-gucc |
Volume of unit cell | 94.778 Ang3 |