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Cl2Tl_88
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCl2Tl
Crystal Systemtetragonal
Input SG88
Solved SG137
R20.9962
Chi20.0382
Rwp/Wr6.0636
Statusaccepted
Valid Structures10
Candidates3481
Total Time12m 15.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs1800
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
1734 3 51 1342.0 0.0354 549 20 4.905 7.973 11.065 15.212 1735 5 58 1062.2 0.0261 671 27 4.930 15.963 5.069 13.128 1736 5 58 1062.2 0.0261 671 27 4.930 5.069 15.963 13.128 1737 5 58 989.5 0.0455 591 21 4.945 6.024 11.451 14.344 1738 5 58 989.5 0.0455 591 21 4.945 11.451 6.024 14.344 1739 3 62 1294.2 0.0785 717 8 4.954 4.231 14.343 21.327 1740 3 51 1342.0 0.0354 561 20 4.959 11.065 7.973 15.212 1741 3 51 936.4 0.0680 479 20 4.969 5.069 9.539 19.367 1742 8 12 719.6 0.0940 1016 9 4.983 6.089 6.359 22.235 56.710 1743 3 58 1269.9 0.0424 556 19 5.037 4.150 21.334 14.343 1744 3 58 1269.9 0.0424 556 19 5.037 21.334 4.150 14.343 1745 3 51 936.4 0.0680 495 20 5.052 9.539 5.069 19.367 1746 4 51 989.5 0.0455 621 21 5.069 6.024 11.451 14.344 1747 7 62 1153.3 0.0156 1206 22 5.076 10.056 7.169 15.998 1748 15 12 533.0 0.0879 1296 11 5.165 16.461 3.784 11.200 49.820 1749 4 51 1106.6 0.0551 606 17 5.171 4.707 18.656 12.601 1750 3 58 1256.0 0.0233 800 23 5.183 7.130 32.933 5.349 1751 3 58 1256.0 0.0233 800 23 5.183 32.933 7.130 5.349 1752 4 51 989.5 0.0455 656 21 5.210 11.451 6.024 14.344 1753 5 58 989.5 0.0455 657 21 5.214 6.024 14.344 11.451 1754 5 58 989.5 0.0455 657 21 5.214 14.344 6.024 11.451 1755 3 58 1335.3 0.0250 696 24 5.230 18.293 16.474 4.431 1756 3 58 1335.3 0.0250 696 24 5.230 16.474 18.293 4.431 1757 3 62 1342.0 0.0354 627 20 5.242 7.973 11.065 15.212 1758 7 62 1135.1 0.0252 932 21 5.252 8.557 13.128 10.104 1759 5 58 936.4 0.0680 539 20 5.271 5.069 9.539 19.367 1760 5 58 936.4 0.0680 539 20 5.271 9.539 5.069 19.367 1761 2 26 936.4 0.0680 546 20 5.305 9.539 19.367 5.069 1762 3 51 1208.0 0.0424 661 19 5.358 4.707 11.410 22.492 1763 1 35 1358.5 0.0725 489 15 5.416 6.268 7.220 30.016 1764 1 35 1358.5 0.0725 489 15 5.416 7.220 6.268 30.016 1765 3 58 1208.0 0.0424 676 19 5.418 22.492 11.410 4.707 1766 3 58 1208.0 0.0424 676 19 5.418 11.410 22.492 4.707 1767 3 51 1208.0 0.0424 682 19 5.442 11.410 4.707 22.492 1768 3 62 1342.0 0.0354 723 20 5.629 11.065 7.973 15.212 1769 5 58 989.5 0.0455 767 21 5.634 14.344 11.451 6.024 1770 5 58 989.5 0.0455 767 21 5.634 11.451 14.344 6.024 1771 7 62 993.8 0.0350 1038 19 5.640 7.169 9.633 14.390 1772 3 62 1208.0 0.0424 735 19 5.649 22.492 11.410 4.707 1773 2 26 936.4 0.0680 626 20 5.681 5.069 19.367 9.539 1774 3 58 1269.9 0.0424 716 19 5.716 14.343 21.334 4.150 1775 3 58 1269.9 0.0424 716 19 5.716 21.334 14.343 4.150 1776 3 62 1294.2 0.0785 957 8 5.723 21.327 4.231 14.343 1777 3 62 1294.2 0.0785 957 8 5.723 14.343 4.231 21.327 1778 3 58 1358.5 0.0227 764 28 5.727 7.220 30.016 6.268 1779 3 58 1358.5 0.0227 764 28 5.727 30.016 7.220 6.268 1780 7 62 1135.1 0.0252 1122 21 5.762 13.128 8.557 10.104 1781 3 51 1358.5 0.0725 560 15 5.796 7.220 30.016 6.268 1782 3 51 1358.5 0.0725 568 15 5.837 6.268 30.016 7.220 1783 7 62 993.8 0.0350 1114 19 5.843 9.633 7.169 14.390 1784 7 62 1062.2 0.0261 1024 25 5.869 5.069 13.128 15.963 1785 3 62 1256.0 0.0235 1068 22 5.874 32.933 5.349 7.130 1786 7 62 1062.2 0.0263 1024 26 5.995 15.963 13.128 5.069 1787 3 62 1358.5 0.0211 1017 26 6.190 30.016 6.268 7.220 1788 5 58 936.4 0.0680 759 20 6.255 5.069 19.367 9.539 1789 5 58 936.4 0.0680 759 20 6.255 19.367 5.069 9.539 1790 3 62 1208.0 0.0424 903 19 6.262 11.410 4.707 22.492 1791 7 62 989.5 0.0455 1008 21 6.458 6.024 11.451 14.344 1792 3 62 1358.5 0.0227 1017 27 6.493 7.220 6.268 30.016 1793 7 62 1062.2 0.0229 1328 27 6.587 15.963 5.069 13.128 1794 5 58 936.4 0.0680 847 20 6.608 19.367 9.539 5.069 1795 5 58 936.4 0.0680 847 20 6.608 9.539 19.367 5.069 1796 6 62 936.4 0.0680 888 20 6.766 5.069 9.539 19.367 1797 3 51 1358.5 0.0725 821 15 7.018 6.268 7.220 30.016 1798 3 51 1358.5 0.0725 824 15 7.030 7.220 6.268 30.016 1799 7 62 989.5 0.0455 1198 21 7.041 11.451 6.024 14.344 1800 6 62 936.4 0.0680 992 20 7.151 9.539 5.069 19.367 [Pair 1/1800] vol=204.7 ų, spg=137, dims= 5.067 7.973: 1 WP choices. WP #1: spg=137, count=3, dof=1, n_wps=2, wyckoff=[['4d'], ['2b']] ID 1-1: * 6 3 137 P42/nmc 4.47 4d 2b , vol=204.7 ų 0.983, -2.726, 0.013, 0.398 6.069, 0.996, 0.038, -0.9, 9.6s [best-energy-ok] ID 2-2: * 6 3 137 P42/nmc 4.47 4d 2b , vol=204.7 ų 0.969, -2.543, 0.012, 0.000 7.079, 0.995, 0.052, -1.3, 4.7s ID 3-5: * 6 3 137 P42/nmc 4.47 4d 2b , vol=204.7 ų 0.983, -2.726, 0.013, 0.398 6.069, 0.996, 0.038, -0.9, 5.1s [best-energy-ok] ID 4-6: * 6 3 137 P42/nmc 4.47 4d 2b , vol=204.7 ų 0.975, -2.742, 0.009, 0.276 6.064, 0.996, 0.038, -0.9, 2.3s [best-energy-ok] ID 5-7: * 6 3 137 P42/nmc 4.47 4d 2b , vol=204.7 ų 0.975, -2.742, 0.009, 0.276 6.064, 0.996, 0.038, -0.9, 2.6s Metrics: Wr=6.0636, R2=0.9962, Chi2=0.0382, score=-0.9387, accepted=True, E=-2.7418, dE=0.0000 Final refinement results: Wr=6.0636, R2=0.9962, Chi2=0.0382 Best structure saved to 0510/cifs/Match_Cl2Tl_137.cif Accepted solution: spg=137, Wr=6.0636, R2=0.9962, Chi2=0.0382, score=-0.9387, E=-2.7418, dE=0.0000, Good fit found for spg=137, but skipping early stop because only 5 structures have been explored [Pair 2/1800] vol=204.7 ų, spg=84, dims= 5.067 7.973: 1 WP choices. WP #1: spg=84, count=1, dof=2, n_wps=2, wyckoff=[['4j'], ['2d']] ID 6-2: * 6 4 84 P42/m 4.47 4j 2d , vol=204.7 ų 0.917, -2.377, 0.046, 0.095 19.802, 0.960, 0.407, -6.6, 2.6s ID 7-3: * 6 4 84 P42/m 4.47 4j 2d , vol=204.7 ų 0.931, -2.221, 0.083, 0.077 22.040, 0.950, 0.505, -7.5, 2.9s ID 8-4: * 6 4 84 P42/m 4.47 4j 2d , vol=204.7 ų 0.930, -2.220, 0.082, 0.084 16.498, 0.972, 0.283, -5.2, 3.6s ID 9-5: * 6 4 84 P42/m 4.47 4j 2d , vol=204.7 ų 0.917, -2.376, 0.046, 0.173 20.498, 0.957, 0.436, -6.9, 4.1s ID 10-6: * 6 4 84 P42/m 4.47 4j 2d , vol=204.7 ų 0.917, -2.377, 0.046, 0.048 19.847, 0.960, 0.409, -6.6, 3.3s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 39.6s 2) Structure inference: 1m 35.8s Total: 12m 15.4s Best solution: spg=137, Wr=6.0636, R2=0.9962, Chi2=0.0382, score=-0.9387, E=-2.7418, dE=0.0000, Return best result in spg=137. Best inferred-SG score observed: -0.9387