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Parameters of the core–shell harmonic potentials used in this work.
| Species | Core Charge | Shell Charge | kCS (eVÅ−2) | kCS4 (eVÅ−4) |
|---|---|---|---|---|
| Al | 3 | - | - | - |
| Si | 4 | - | - | - |
| O | 0.86902 | −2.86902 | 74.92 | 0 |
| Na | 1 | - | - | - |
| K | 1 | - | - | - |
| Ag | 1 | - | - | - |
| Cu | 1 | 1 | 100 | 0 |
| Ni | −1.344 | 3.344 | 50 | 0 |
| Zn | 2 | - | - | - |
| Cd | 2 | - | - | - |
| Pb | 2 | - | - | - |
