Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.016 | 3.628 | 3.618 | True |
2 | 3.615 | 0.000 | 3.602 | True |
3 | 3.622 | 3.619 | -0.007 | True |
Lengths: | 5.124 | 5.103 | 5.120 |
Angles: | 59.988 | 60.167 | 60.248 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 67 |
Total energy | -136.185 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 | 1.919 |
mean_energy | 0.398 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 84c74d809cdf6e7ea9f9128b956cea49 |
Username | mse-gucc |
Volume of unit cell | 94.963 Ang3 |