Table 2 Example of atomic parametric constraints.
From: Parametrically constrained geometry relaxations for high-throughput materials science
| Â | Cubic | Tetragonal | ||||
|---|---|---|---|---|---|---|
Atom | \({L}_{1}\) | \({L}_{2}\) | \({L}_{3}\) | \({L}_{1}\) | \({L}_{2}\) | \({L}_{3}\) |
Zr | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
Zr | 0.50 | 0.50 | 0.00 | 0.50 | 0.50 | 0.00 |
Zr | 0.00 | 0.50 | 0.50 | 0.00 | 0.50 | 0.50 |
Zr | 0.50 | 0.00 | 0.50 | 0.50 | 0.00 | 0.50 |
O | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 − z\({}_{2}\) |
O | 0.25 | 0.75 | 0.25 | 0.25 | 0.75 | 0.25 − z\({}_{2}\) |
O | 0.75 | 0.75 | 0.75 | 0.75 | 0.75 | 0.75 + z\({}_{2}\) |
O | 0.25 | 0.25 | 0.75 | 0.25 | 0.25 | 0.75 + z\({}_{2}\) |
O | 0.75 | 0.25 | 0.25 | 0.75 | 0.25 | 0.25 − z\({}_{2}\) |
O | 0.25 | 0.75 | 0.75 | 0.25 | 0.75 | 0.75 − z\({}_{2}\) |
O | 0.75 | 0.75 | 0.75 | 0.75 | 0.75 | 0.75 + z\({}_{2}\) |
O | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 + z\({}_{2}\) |
