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Results of CASTEP calculations for Form I at 0 GPa, the convergence of the unit cell dimensions and energy with respect to the energy cutoff for the plane waves Ecut.
| Ecut [eV] | a [Å] | b [Å] | c [Å] | V [Å3] | E [eV] |
|---|---|---|---|---|---|
| 789.1 | 5.604 | 5.604 | 4.660 | 146.34 | −2420.839 |
| 898 | 5.566 | 5.566 | 4.640 | 143.74 | −2422.248 |
| 990 | 5.559 | 5.559 | 4.629 | 143.04 | −2422.631 |
| 1200 | 5.558 | 5.558 | 4.619 | 142.69 | −2422.634 |
