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BaK4O12U3_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaK4O12U3
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.999
Chi20.0254
Rwp/Wr3.0493
Statusaccepted
Valid Structures30
Candidates8
Total Time13m 51.2s
Search Details
Phase 1 SGs84
Phase 2 Pairs4
Refined Structures30
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 44/84: spg=62 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 45/84: spg=61 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 46/84: spg=60 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 47/84: spg=59 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 48/84: spg=58 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 49/84: spg=57 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 50/84: spg=56 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 51/84: spg=55 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 52/84: spg=54 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 53/84: spg=53 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 54/84: spg=52 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 55/84: spg=51 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 56/84: spg=50 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 57/84: spg=49 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 58/84: spg=48 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 59/84: spg=47 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 60/84: spg=42 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 61/84: spg=41 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 62/84: spg=40 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 63/84: spg=39 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 64/84: spg=38 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 65/84: spg=37 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 66/84: spg=36 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 67/84: spg=35 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 68/84: spg=34 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 69/84: spg=33 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 70/84: spg=32 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 71/84: spg=31 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 72/84: spg=30 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 73/84: spg=29 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 74/84: spg=28 | Found 3 cell(s): vol=1401.6 ų Phase 1 — rank 75/84: spg=27 | Found 2 cell(s): vol=1401.6 ų Phase 1 — rank 76/84: spg=26 | Found 2 cell(s): vol=1401.6 ų Phase 1 — rank 77/84: spg=25 | Found 2 cell(s): vol=1401.6 ų Phase 1 — rank 78/84: spg=22 | Found 1 cell(s): vol=1401.6 ų Phase 1 — rank 79/84: spg=21 | Found 1 cell(s): vol=1401.6 ų Phase 1 — rank 80/84: spg=20 | Found 2 cell(s): vol=1401.6 ų Phase 1 — rank 81/84: spg=19 | Found 1 cell(s): vol=1401.6 ų Phase 1 — rank 82/84: spg=18 | Found 2 cell(s): vol=1401.6 ų Phase 1 — rank 83/84: spg=17 | Found 2 cell(s): vol=1401.6 ų Phase 1 — rank 84/84: spg=16 | Found 1 cell(s): vol=1401.6 ų Phase 2: ranked 4 (cell, SPG) pair(s) from 84 seed SPG candidates. Volume range: 1043.1–1043.1 ų | Total candidates: 8 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 2 166 1043.1 0.0002 90 0 0.031 12.461 7.756 2 2 148 1043.1 0.0002 145 0 0.039 12.461 7.756 3 1 146 1043.1 0.0002 200 0 0.046 12.461 7.756 4 3 155 1043.1 0.0002 234 0 0.050 12.461 7.756 [Pair 1/4] vol=1043.1 ų, spg=166, dims= 12.461 7.756: 2 WP choices. WP #1: spg=166, count=1, dof=7, n_wps=7, wyckoff=[['3a'], ['6c', '6c'], ['18h', '18h'], ['6c', '3b']] WP #2: spg=166, count=1, dof=3, n_wps=6, wyckoff=[['3b'], ['9d', '3a'], ['18h', '18g'], ['9e']] ID 1-3: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.992, -7.788, 0.003, 0.052 3.182, 0.999, 0.028, 0.2, 9.7s [best-energy-ok] ID 2-4: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.977, -6.476, 0.069, 0.069 3.049, 0.999, 0.025, 0.3, 4.7s ID 3-6: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.992, -7.784, 0.002, 0.148 3.183, 0.999, 0.028, 0.2, 4.2s ID 4-8: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.987, -6.553, 0.013, 0.080 8.807, 0.992, 0.212, -2.1, 3.3s ID 5-9: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.992, -7.780, 0.001, 0.222 3.182, 0.999, 0.028, 0.2, 4.1s ID 6-15: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.992, -7.780, 0.001, 0.194 3.049, 0.999, 0.025, 0.3, 3.8s [best-energy-ok] ID 7-19: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.987, -6.553, 0.012, 0.083 8.809, 0.992, 0.212, -2.1, 3.3s ID 8-22: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.992, -7.782, 0.000, 0.198 3.049, 0.999, 0.025, 0.3, 3.7s ID 9-28: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.977, -6.476, 0.069, 0.069 3.049, 0.999, 0.025, 0.3, 4.5s ID 10-31: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.987, -6.553, 0.013, 0.088 8.860, 0.992, 0.214, -2.1, 3.7s ID 11-37: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.992, -7.788, 0.001, 0.082 3.183, 0.999, 0.028, 0.2, 3.1s ID 12-39: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.992, -7.784, 0.002, 0.148 3.183, 0.999, 0.028, 0.2, 4.2s ID 13-42: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.977, -6.474, 0.065, 0.244 3.049, 0.999, 0.025, 0.3, 4.6s ID 14-47: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.992, -7.781, 0.001, 0.217 3.050, 0.999, 0.025, 0.3, 3.8s ID 15-48: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.987, -6.549, 0.012, 0.381 9.093, 0.991, 0.226, -2.2, 3.4s ID 16-53: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.987, -6.553, 0.012, 0.080 8.808, 0.992, 0.212, -2.1, 3.3s ID 17-54: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.992, -7.788, 0.003, 0.064 3.183, 0.999, 0.028, 0.2, 3.2s ID 18-59: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.977, -6.476, 0.069, 0.069 3.049, 0.999, 0.025, 0.3, 4.7s ID 19-63: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.987, -6.551, 0.014, 0.257 9.005, 0.992, 0.221, -2.2, 4.0s ID 20-67: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.987, -6.553, 0.012, 0.066 8.808, 0.992, 0.212, -2.1, 3.3s ID 21-71: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.987, -6.549, 0.012, 0.381 9.093, 0.991, 0.226, -2.2, 3.6s ID 22-72: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.992, -7.788, 0.002, 0.098 3.163, 0.999, 0.027, 0.2, 3.3s ID 23-73: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.987, -6.553, 0.013, 0.068 8.807, 0.992, 0.212, -2.1, 3.3s ID 24-74: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.992, -7.784, 0.002, 0.148 3.183, 0.999, 0.028, 0.2, 4.4s ID 25-78: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.992, -7.784, 0.001, 0.199 3.183, 0.999, 0.028, 0.2, 4.0s ID 26-80: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.992, -7.768, 0.004, 0.340 3.182, 0.999, 0.028, 0.2, 4.1s ID 27-82: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.992, -7.784, 0.002, 0.228 3.165, 0.999, 0.027, 0.2, 3.7s ID 28-83: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.992, -7.788, 0.001, 0.101 3.183, 0.999, 0.028, 0.2, 3.2s ID 29-88: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.987, -6.553, 0.012, 0.074 8.807, 0.992, 0.212, -2.1, 3.4s ID 30-89: * 60 5 166 R-3m 5.73 3b 9d 3a 18h 18g 9e , vol=1043.1 ų 0.992, -7.789, 0.002, 0.049 3.182, 0.999, 0.028, 0.2, 3.4s Metrics: Wr=3.0493, R2=0.9990, Chi2=0.0254, score=0.2738, accepted=True, E=-7.7800, dE=0.0088 Early stop: excellent solution found. Final refinement results: Wr=3.0493, R2=0.9990, Chi2=0.0254 Best structure saved to 0510/cifs/Match_BaK4O12U3_166.cif Accepted solution: spg=166, Wr=3.0493, R2=0.9990, Chi2=0.0254, score=0.2738, E=-7.7800, dE=0.0088, Good fit found early: spg=166, R2=0.9990, Chi2=0.0254, dE_global=0.0088. Stopping search after pair 1/4 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 1m 16.3s 2) Structure inference: 12m 34.9s Total: 13m 51.2s Best solution: spg=166, Wr=3.0493, R2=0.9990, Chi2=0.0254, score=0.2738, E=-7.7800, dE=0.0088, Return best result in spg=166. Best inferred-SG score observed: 0.2738