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AgBiO2_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAgBiO2
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9946
Chi20.0604
Rwp/Wr7.2309
Statusaccepted
Valid Structures12
Candidates36
Total Time4m 23.7s
Search Details
Phase 1 SGs96
Phase 2 Pairs27
Refined Structures12
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 61/96: spg=83 | Found 13 cell(s): vol=726.5–1481.6 ų Phase 1 — rank 62/96: spg=81 | Found 13 cell(s): vol=726.5–1481.6 ų Phase 1 — rank 63/96: spg=75 | Found 13 cell(s): vol=726.5–1481.6 ų Phase 1 — rank 64/96: spg=93 | Found 11 cell(s): vol=726.5–1481.6 ų Phase 1 — rank 65/96: spg=84 | Found 11 cell(s): vol=726.5–1481.6 ų Phase 1 — rank 66/96: spg=77 | Found 11 cell(s): vol=726.5–1481.6 ų Phase 1 — rank 67/96: spg=95 | Found 10 cell(s): vol=726.5–1481.6 ų Phase 1 — rank 68/96: spg=91 | Found 10 cell(s): vol=726.5–1481.6 ų Phase 1 — rank 69/96: spg=78 | Found 10 cell(s): vol=726.5–1481.6 ų Phase 1 — rank 70/96: spg=76 | Found 10 cell(s): vol=726.5–1481.6 ų Phase 1 — rank 71/96: spg=132 | Found 4 cell(s): vol=1373.9–1481.6 ų Phase 1 — rank 72/96: spg=131 | Found 4 cell(s): vol=1195.2–1472.6 ų Phase 1 — rank 73/96: spg=116 | Found 4 cell(s): vol=1373.9–1481.6 ų Phase 1 — rank 74/96: spg=112 | Found 4 cell(s): vol=1195.2–1472.6 ų Phase 1 — rank 75/96: spg=105 | Found 4 cell(s): vol=1195.2–1472.6 ų Phase 1 — rank 76/96: spg=101 | Found 4 cell(s): vol=1373.9–1481.6 ų Phase 1 — rank 77/96: spg=135 | Found 1 cell(s): vol=1453.0 ų Phase 1 — rank 78/96: spg=106 | Found 1 cell(s): vol=1453.0 ų Phase 1 — rank 79/96: spg=137 | Found 2 cell(s): vol=1453.0–1472.6 ų Phase 1 — rank 80/96: spg=125 | Found 4 cell(s): vol=788.4–1466.5 ų Phase 1 — rank 81/96: spg=127 | Found 5 cell(s): vol=788.4–1466.5 ų Phase 1 — rank 82/96: spg=117 | Found 5 cell(s): vol=788.4–1466.5 ų Phase 1 — rank 83/96: spg=100 | Found 5 cell(s): vol=788.4–1466.5 ų Phase 1 — rank 84/96: spg=134 | Found 1 cell(s): vol=1466.5 ų Phase 1 — rank 85/96: spg=136 | Found 2 cell(s): vol=1413.7–1466.5 ų Phase 1 — rank 86/96: spg=118 | Found 2 cell(s): vol=1413.7–1466.5 ų Phase 1 — rank 87/96: spg=102 | Found 2 cell(s): vol=1413.7–1466.5 ų Phase 1 — rank 88/96: spg=96 | Found 6 cell(s): vol=1186.7–1481.6 ų Phase 1 — rank 89/96: spg=92 | Found 6 cell(s): vol=1186.7–1481.6 ų Phase 1 — rank 90/96: spg=86 | Found 3 cell(s): vol=1419.5–1472.6 ų Phase 1 — rank 91/96: spg=129 | Found 5 cell(s): vol=788.4–1472.6 ų Phase 1 — rank 92/96: spg=85 | Found 5 cell(s): vol=788.4–1472.6 ų Phase 1 — rank 93/96: spg=94 | Found 7 cell(s): vol=1186.7–1481.6 ų Phase 1 — rank 94/96: spg=90 | Found 9 cell(s): vol=788.4–1481.6 ų Phase 1 — rank 95/96: spg=114 | Found 1 cell(s): vol=1472.6 ų Phase 1 — rank 96/96: spg=113 | Found 1 cell(s): vol=1472.6 ų Phase 2: ranked 27 (cell, SPG) pair(s) from 96 seed SPG candidates. Volume range: 227.6–1466.5 ų | Total candidates: 36 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 1 166 227.6 0.0005 19 0 0.016 3.685 19.351 2 2 180 227.6 0.0005 6 5 0.022 3.685 19.351 3 1 160 227.6 0.0005 76 0 0.032 3.685 19.351 4 1 154 227.6 0.0005 31 5 0.050 3.685 19.351 5 1 152 227.6 0.0005 31 5 0.050 3.685 19.351 6 1 189 227.6 0.0005 44 5 0.059 3.685 19.351 7 1 167 910.5 0.0005 45 8 0.146 7.371 19.351 8 5 164 227.6 0.0005 481 5 0.195 3.685 19.351 9 3 156 227.6 0.0005 684 5 0.233 3.685 19.351 10 2 164 682.9 0.0005 352 19 0.528 6.383 19.351 11 1 166 1378.0 0.0604 100 7 1.660 22.323 3.193 12 1 92 1466.5 0.0048 287 28 2.004 7.537 25.817 13 1 96 1466.5 0.0048 312 28 2.089 7.537 25.817 14 2 167 1378.0 0.0604 179 7 2.221 22.323 3.193 15 1 161 1378.0 0.0604 188 7 2.276 22.323 3.193 16 1 148 1378.0 0.0604 188 7 2.276 22.323 3.193 17 1 92 1419.5 0.0132 244 30 2.823 10.590 12.658 18 1 96 1419.5 0.0132 256 30 2.892 10.590 12.658 19 1 76 726.5 0.0548 208 25 3.014 9.096 8.781 20 1 86 1419.5 0.0194 256 24 3.024 10.590 12.658 21 1 92 1186.7 0.0252 271 23 3.096 6.780 25.817 22 1 92 1413.7 0.0228 246 25 3.220 11.380 10.917 23 1 96 1186.7 0.0252 296 23 3.236 6.780 25.817 24 1 96 1413.7 0.0228 256 25 3.285 11.380 10.917 25 1 86 1453.0 0.0314 256 23 3.635 12.864 8.781 26 1 92 1453.0 0.0254 248 29 3.677 12.864 8.781 27 1 96 1453.0 0.0254 256 29 3.736 12.864 8.781 [Pair 1/27] vol=227.6 ų, spg=166, dims= 3.685 19.351: 1 WP choices. WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['3a'], ['6c']] ID 1-4: * 12 3 166 R-3m 7.63 3b 3a 6c , vol=227.6 ų 0.957, -4.688, 0.064, 0.048 7.231, 0.995, 0.060, -1.4, 22.0s [best-energy-ok] ID 2-5: * 12 3 166 R-3m 7.63 3b 3a 6c , vol=227.6 ų 0.985, -4.928, 0.003, 0.090 9.600, 0.991, 0.106, -2.4, 2.5s ID 3-6: * 12 3 166 R-3m 7.63 3b 3a 6c , vol=227.6 ų 0.975, -4.229, 0.029, 0.112 11.377, 0.987, 0.149, -3.1, 2.8s ID 4-7: * 12 3 166 R-3m 7.63 3b 3a 6c , vol=227.6 ų 0.975, -4.229, 0.026, 0.090 11.281, 0.987, 0.147, -3.1, 2.7s ID 5-8: * 12 3 166 R-3m 7.63 3b 3a 6c , vol=227.6 ų 0.985, -4.928, 0.003, 0.042 9.567, 0.991, 0.106, -2.4, 2.6s ID 6-9: * 12 3 166 R-3m 7.63 3b 3a 6c , vol=227.6 ų 0.985, -4.928, 0.003, 0.042 9.567, 0.991, 0.106, -2.4, 2.8s ID 7-10: * 12 3 166 R-3m 7.63 3b 3a 6c , vol=227.6 ų 0.975, -4.229, 0.026, 0.090 11.281, 0.987, 0.147, -3.1, 3.0s ID 8-11: * 12 3 166 R-3m 7.63 3b 3a 6c , vol=227.6 ų 0.975, -4.229, 0.029, 0.112 11.377, 0.987, 0.149, -3.1, 2.8s ID 9-12: * 12 3 166 R-3m 7.63 3b 3a 6c , vol=227.6 ų 0.958, -4.687, 0.059, 0.157 7.259, 0.995, 0.061, -1.4, 2.4s ID 10-13: * 12 3 166 R-3m 7.63 3b 3a 6c , vol=227.6 ų 0.957, -4.688, 0.064, 0.048 7.231, 0.995, 0.060, -1.4, 3.0s ID 11-17: * 12 3 166 R-3m 7.63 3b 3a 6c , vol=227.6 ų 0.985, -4.928, 0.003, 0.090 9.600, 0.991, 0.106, -2.4, 2.8s ID 12-19: * 12 3 166 R-3m 7.63 3b 3a 6c , vol=227.6 ų 0.958, -4.687, 0.059, 0.157 7.259, 0.995, 0.061, -1.4, 2.9s Metrics: Wr=7.2309, R2=0.9946, Chi2=0.0604, score=-1.4125, accepted=True, E=-4.6883, dE=0.2396 Early stop: excellent solution found. Final refinement results: Wr=7.2309, R2=0.9946, Chi2=0.0604 Best structure saved to 0510/cifs/Match_AgBiO2_166.cif Accepted solution: spg=166, Wr=7.2309, R2=0.9946, Chi2=0.0604, score=-1.4125, E=-4.6883, dE=0.2396, Good fit found for spg=166, but skipping quality-based early stop because dE_global=0.2396 exceeds 0.1000 eV/atom; search may still stop via the structure-budget criterion. Accepted solution found and structure budget reached (12/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 16.8s 2) Structure inference: 2m 06.9s Total: 4m 23.7s Best solution: spg=166, Wr=7.2309, R2=0.9946, Chi2=0.0604, score=-1.4125, E=-4.6883, dE=0.2396, Return best result in spg=166. Best inferred-SG score observed: -1.4125