| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 14.975 | 0.000 | 0.000 | True |
| 2 | 0.000 | 6.061 | 0.024 | True |
| 3 | 0.000 | 2.634 | 17.478 | True |
| Lengths: | 14.975 | 6.061 | 17.676 |
| Angles: | 81.200 | 90.000 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 17 |
| Total energy | -225.498 eV |
| Maximum force | 0.252 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 389.160 au |
| Age | 52.340 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B36 |
| Number of atoms | 36 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 926571999189c91c119ec2f1d77611d2 |
| Username | hecc |
| Volume of unit cell | 1585.469 Ang3 |