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Refinement parameters used in the simulated annealing procedure
| TAD high temperature | 20,000 K |
| TAD time step factor | 9.0 |
| Cartesian high temperature | 3000 K |
| Time step | 0.003 |
| Final temperature cool stage 1 | 1000 K |
| Steps in cool stage 1 | 100,000 |
| Final temperature cool stage 2 | 50 K |
| Steps in cool stage 2 | 100,000 |
| High-temperature steps | 20,000 |
| Refine steps | 8000 |
