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AgF2Li_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAgF2Li
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9984
Chi20.0256
Rwp/Wr3.8421
Statusaccepted
Valid Structures12
Candidates92
Total Time5m 52.5s
Search Details
Phase 1 SGs99
Phase 2 Pairs61
Refined Structures12
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 97/99: spg=85 | Found 11 cell(s): vol=266.9–1334.3 ų Phase 1 — rank 98/99: spg=134 | Found 3 cell(s): vol=694.4–1039.3 ų Phase 1 — rank 99/99: spg=137 | Found 1 cell(s): vol=1350.1 ų Phase 2: ranked 61 (cell, SPG) pair(s) from 99 seed SPG candidates. Volume range: 154.0–1310.2 ų | Total candidates: 92 Phase 2 strategy: globally rank every (cell, SPG) pair by a balanced score combining relative estimated trials and relative volume (trial_weight=0.65, volume_weight=0.35), then break ties by (fewer estimated trials, smaller volume, fewer candidates), then (symmetry, SG prediction rank, missing, chi2). Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 1 166 154.0 0.0009 18 0 0.019 3.061 18.977 2 2 180 154.0 0.0009 6 5 0.026 3.061 18.977 3 1 160 154.0 0.0009 72 0 0.037 3.061 18.977 4 1 154 154.0 0.0009 30 5 0.059 3.061 18.977 5 1 152 154.0 0.0009 30 5 0.059 3.061 18.977 6 2 191 154.0 0.0009 36 5 0.064 3.061 18.977 7 1 189 154.0 0.0009 42 5 0.069 3.061 18.977 8 1 167 615.9 0.0005 42 8 0.138 6.122 18.977 9 2 191 461.9 0.0009 30 16 0.171 5.301 18.977 10 7 164 154.0 0.0009 456 5 0.229 3.061 18.977 11 1 146 615.9 0.0005 120 8 0.233 6.122 18.977 12 1 160 615.9 0.0005 156 8 0.265 6.122 18.977 13 5 166 615.9 0.0005 192 8 0.294 6.122 18.977 14 2 167 1077.8 0.0007 82 10 0.324 8.098 18.977 15 5 156 154.0 0.0009 936 5 0.328 3.061 18.977 16 1 166 1077.8 0.0007 104 10 0.364 8.098 18.977 17 1 161 1077.8 0.0007 136 10 0.417 8.098 18.977 18 1 148 1077.8 0.0007 136 10 0.417 8.098 18.977 19 1 144 461.9 0.0009 224 16 0.468 5.301 18.977 20 2 123 266.9 0.0616 18 17 0.570 3.750 18.977 21 2 164 615.9 0.0005 336 22 0.623 6.122 18.977 22 4 164 461.9 0.0009 600 16 0.766 5.301 18.977 23 1 166 1102.8 0.0151 92 7 0.995 21.913 2.652 24 1 166 1310.2 0.0140 84 11 1.232 12.639 9.470 25 1 86 694.4 0.0048 200 24 1.299 8.661 9.257 26 2 167 1102.8 0.0151 170 7 1.352 21.913 2.652 27 1 161 1102.8 0.0151 176 7 1.376 21.913 2.652 28 1 148 1102.8 0.0151 176 7 1.376 21.913 2.652 29 2 167 1310.2 0.0140 105 11 1.377 12.639 9.470 30 1 161 1310.2 0.0140 132 11 1.544 12.639 9.470 31 1 148 1310.2 0.0140 132 11 1.544 12.639 9.470 32 1 166 1260.2 0.0536 96 8 1.912 21.913 3.030 33 1 86 1039.3 0.0113 224 23 2.322 8.946 12.986 34 1 92 979.9 0.0088 334 20 2.330 20.004 2.449 35 1 96 979.9 0.0088 336 20 2.337 20.004 2.449 36 1 92 1039.3 0.0098 212 29 2.385 8.946 12.986 37 1 96 1039.3 0.0098 224 29 2.452 8.946 12.986 38 2 167 1260.2 0.0536 171 8 2.552 21.913 3.030 39 1 161 1260.2 0.0536 180 8 2.619 21.913 3.030 40 1 148 1260.2 0.0536 180 8 2.619 21.913 3.030 41 1 92 694.4 0.0332 191 25 2.809 8.661 9.257 42 1 123 533.8 0.0425 216 28 3.055 5.304 18.977 43 1 92 729.5 0.0311 255 23 3.115 5.370 25.303 44 1 86 729.5 0.0311 280 23 3.264 5.370 25.303 45 1 92 673.4 0.0464 191 28 3.343 8.305 9.763 46 1 92 862.7 0.0437 286 16 3.460 17.892 2.695 47 1 92 1244.7 0.0164 266 30 3.660 14.145 6.221 48 1 86 862.7 0.0551 288 15 3.695 17.892 2.695 49 1 96 1244.7 0.0164 272 30 3.701 14.145 6.221 50 2 96 694.4 0.0332 332 25 3.704 8.661 9.257 51 1 92 990.9 0.0485 293 15 3.795 17.892 3.095 52 1 96 990.9 0.0485 296 15 3.815 17.892 3.095 53 1 86 820.7 0.0502 224 24 3.829 8.054 12.652 54 1 92 1131.9 0.0341 334 17 3.989 20.004 2.829 55 1 96 1131.9 0.0341 336 17 4.001 20.004 2.829 56 2 96 729.5 0.0311 440 23 4.092 5.370 25.303 57 1 86 673.4 0.0941 200 23 4.127 8.305 9.763 58 1 92 913.9 0.0504 209 27 4.136 10.828 7.794 59 2 96 673.4 0.0464 332 28 4.407 8.305 9.763 60 2 96 862.7 0.0437 500 16 4.575 17.892 2.695 61 2 96 913.9 0.0504 364 27 5.459 10.828 7.794 [Pair 1/61] vol=154.0 ų, spg=166, dims= 3.061 18.977: 1 WP choices. WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['6c'], ['3a']] ID 1-3: * 12 3 166 R-3m 4.94 3b 6c 3a , vol=154.0 ų 0.860, -4.035, 0.027, 0.086 29.986, 0.904, 1.562, -11.0, 20.0s [best-energy-ok] ID 2-4: * 12 3 166 R-3m 4.94 3b 6c 3a , vol=154.0 ų 0.863, -4.035, 0.029, 0.111 7.779, 0.994, 0.105, -1.6, 2.7s [best-energy-ok] ID 3-5: * 12 3 166 R-3m 4.94 3b 6c 3a , vol=154.0 ų 0.896, -2.685, 0.176, 0.087 15.095, 0.976, 0.396, -4.7, 3.7s ID 4-7: * 12 3 166 R-3m 4.94 3b 6c 3a , vol=154.0 ų 0.856, -3.664, 0.121, 0.119 28.319, 0.915, 1.393, -10.2, 6.8s ID 5-8: * 12 3 166 R-3m 4.94 3b 6c 3a , vol=154.0 ų 0.952, -4.087, 0.001, 0.064 3.842, 0.998, 0.026, -0.0, 2.0s [best-energy-ok] ID 6-9: * 12 3 166 R-3m 4.94 3b 6c 3a , vol=154.0 ų 0.952, -4.087, 0.001, 0.064 3.842, 0.998, 0.026, -0.0, 1.8s ID 7-10: * 12 3 166 R-3m 4.94 3b 6c 3a , vol=154.0 ų 0.856, -3.664, 0.121, 0.119 28.319, 0.915, 1.393, -10.2, 6.2s ID 8-12: * 12 3 166 R-3m 4.94 3b 6c 3a , vol=154.0 ų 0.896, -2.685, 0.176, 0.087 15.095, 0.976, 0.396, -4.7, 3.7s ID 9-13: * 12 3 166 R-3m 4.94 3b 6c 3a , vol=154.0 ų 0.863, -4.035, 0.029, 0.111 7.779, 0.994, 0.105, -1.6, 2.6s ID 10-14: * 12 3 166 R-3m 4.94 3b 6c 3a , vol=154.0 ų 0.860, -4.035, 0.027, 0.086 29.986, 0.904, 1.562, -11.0, 2.4s ID 11-15: * 12 3 166 R-3m 4.94 3b 6c 3a , vol=154.0 ų 0.856, -3.664, 0.121, 0.118 28.225, 0.915, 1.384, -10.2, 5.3s ID 12-18: * 12 3 166 R-3m 4.94 3b 6c 3a , vol=154.0 ų 0.856, -3.664, 0.121, 0.118 28.225, 0.915, 1.384, -10.2, 5.3s Metrics: Wr=3.8421, R2=0.9984, Chi2=0.0256, score=-0.0443, accepted=True, E=-4.0870, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.8421, R2=0.9984, Chi2=0.0256 Best structure saved to 0510/cifs/Match_AgF2Li_166.cif Accepted solution: spg=166, Wr=3.8421, R2=0.9984, Chi2=0.0256, score=-0.0443, E=-4.0870, dE=0.0000, Good fit found early: spg=166, R2=0.9984, Chi2=0.0256, dE_global=0.0000. Stopping search after pair 1/61 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 34.9s 2) Structure inference: 2m 17.6s Total: 5m 52.5s Best solution: spg=166, Wr=3.8421, R2=0.9984, Chi2=0.0256, score=-0.0443, E=-4.0870, dE=0.0000, Return best result in spg=166. Best inferred-SG score observed: -0.0443