Table 1 Basic information for tested systems. The number in parentheses indicates the number of wurtzite structures for Ga8As8
From: Fine-grained optimization method for crystal structure prediction
System | Generated structures | Optimized to stable structures | Avg. of local opt. steps |
|---|---|---|---|
Si8 | 500 | 7 | 68.91 |
Si16 | 700 | 3 | 92.81 |
Na8Cl8 | 500 | 18 | 121.7 |
Na16Cl16 | 500 | 17 | 177.7 |
Y2Co17 | 700 | 1 | 130.6 |
Al4O6 | 1000 | 2 | 83.49 |
Ga8As8 | 1000 | 2 (2) | 113.4 |
