Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.010 | 3.650 | 3.639 | True |
2 | 3.625 | 0.015 | 3.614 | True |
3 | 3.634 | 3.634 | 0.006 | True |
Lengths: | 5.154 | 5.119 | 5.139 |
Angles: | 59.766 | 59.989 | 60.051 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 78 |
Total energy | -133.446 eV |
Maximum force | 0.008 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 | 0.717 |
mean_energy | 0.569 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 6c868733d279630eefcbb9b2a79af802 |
Username | mse-gucc |
Volume of unit cell | 95.729 Ang3 |