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FO7W3_65
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaFO7W3
Crystal Systemorthorhombic
Input SG65
Solved SG20
R20.9988
Chi20.025
Rwp/Wr3.3452
Statusaccepted
Valid Structures25
Candidates48
Total Time28m 18.4s
Search Details
Phase 1 SGs147
Phase 2 Pairs24
Refined Structures9
Refine Failures8
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 129/147: spg=32 | Found 10 cell(s): vol=551.8–1110.2 ų Phase 1 — rank 130/147: spg=27 | Found 5 cell(s): vol=551.8–1110.2 ų Phase 1 — rank 131/147: spg=61 | Found 18 cell(s): vol=1016.0–1110.2 ų Phase 1 — rank 132/147: spg=54 | Found 15 cell(s): vol=1016.0–1110.2 ų Phase 1 — rank 133/147: spg=67 | Found 8 cell(s): vol=1108.9–1110.2 ų Phase 1 — rank 134/147: spg=64 | Found 8 cell(s): vol=1108.9–1110.2 ų Phase 1 — rank 135/147: spg=41 | Found 8 cell(s): vol=1108.9–1110.2 ų Phase 1 — rank 136/147: spg=39 | Found 8 cell(s): vol=1108.9–1110.2 ų Phase 1 — rank 137/147: spg=68 | Found 8 cell(s): vol=1108.9–1110.2 ų Phase 1 — rank 138/147: spg=69 | Found 6 cell(s): vol=1108.9 ų Phase 1 — rank 139/147: spg=42 | Found 6 cell(s): vol=1108.9 ų Phase 1 — rank 140/147: spg=22 | Found 1 cell(s): vol=1108.9 ų Phase 1 — rank 141/147: spg=74 | Found 34 cell(s): vol=551.8–1455.1 ų Phase 1 — rank 142/147: spg=46 | Found 34 cell(s): vol=551.8–1455.1 ų Phase 1 — rank 143/147: spg=73 | Found 6 cell(s): vol=1110.2–1110.2 ų Phase 1 — rank 144/147: spg=71 | Found 54 cell(s): vol=551.8–1455.1 ų Phase 1 — rank 145/147: spg=44 | Found 54 cell(s): vol=551.8–1455.1 ų Phase 1 — rank 146/147: spg=24 | Found 10 cell(s): vol=551.8–1455.1 ų Phase 1 — rank 147/147: spg=23 | Found 10 cell(s): vol=551.8–1455.1 ų Phase 2: ranked 24 (cell, SPG) pair(s) from 147 seed SPG candidates. Volume range: 551.8–1455.1 ų | Total candidates: 48 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 20 551.8 0.0008 117 15 0.041 6.379 11.128 7.774 2 1 36 551.8 0.0008 137 15 0.044 11.128 6.379 7.774 3 1 36 551.8 0.0008 162 15 0.048 6.379 11.128 7.774 4 3 63 551.8 0.0008 193 15 0.052 11.128 6.379 7.774 5 3 63 551.8 0.0008 248 15 0.059 6.379 11.128 7.774 6 5 62 551.8 0.0008 667 15 0.097 7.774 11.128 6.379 7 5 62 551.8 0.0008 791 15 0.106 6.379 7.774 11.128 8 5 62 551.8 0.0008 791 15 0.106 11.128 7.774 6.379 9 5 62 551.8 0.0008 822 15 0.108 7.774 6.379 11.128 10 1 63 1104.8 0.0044 175 16 0.146 11.134 6.382 15.547 11 1 63 1104.8 0.0044 200 16 0.156 6.382 11.134 15.547 12 1 63 1455.1 0.0156 223 18 0.332 25.102 7.457 7.774 13 1 63 1110.2 0.0220 279 15 0.342 7.774 22.268 6.414 14 1 63 1110.2 0.0286 204 17 0.344 22.268 7.774 6.414 15 1 63 1108.9 0.1023 173 8 0.373 11.134 7.764 12.827 16 1 63 1108.9 0.1023 174 8 0.374 12.827 7.764 11.134 17 1 63 1455.1 0.0138 313 18 0.375 7.457 25.102 7.774 18 1 63 1108.9 0.1023 193 8 0.394 7.764 11.134 12.827 19 1 63 1108.9 0.1023 198 8 0.399 12.827 11.134 7.764 20 1 63 1108.9 0.1023 199 8 0.400 7.764 12.827 11.134 21 1 63 1108.9 0.1023 203 8 0.404 11.134 12.827 7.764 22 1 63 1019.6 0.0505 169 20 0.407 15.669 5.845 11.134 23 1 63 1019.6 0.0500 219 20 0.462 5.845 15.669 11.134 24 5 62 711.7 0.0381 906 30 0.855 9.967 6.414 11.134 [Pair 1/24] vol=551.8 ų, spg=20, dims= 6.379 11.128 7.774: 1 WP choices. WP #1: spg=20, count=1, dof=14, n_wps=8, wyckoff=[['4a'], ['8c', '8c', '4b', '4b', '4b'], ['8c', '4a']] ID 1-5: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.930, -6.459, 0.009, 0.093 23.034, 0.945, 1.186, -8.0, 14.9s [best-energy-ok] ID 2-12: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.536, -6.788, 0.077, 0.068 ID 3-16: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.742, -6.586, 0.022, 0.084 83.365, 0.278, 15.536, -36.0, 27.4s Refinement failed; continuing search without refined metrics. ID 4-18: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.740, -7.118, 0.028, 0.092 [refine-failed] ID 5-19: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.938, -7.059, 0.006, 0.089 8.057, 0.993, 0.145, -1.8, 11.4s [best-energy-ok] ID 6-23: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.960, -6.612, 0.007, 0.079 9.006, 0.992, 0.181, -2.2, 5.0s Refinement failed; continuing search without refined metrics. ID 7-31: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.740, -7.054, 0.024, 0.098 [refine-failed] ID 8-32: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.991, -6.860, 0.016, 0.097 4.636, 0.998, 0.048, -0.4, 13.1s ID 9-36: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.992, -7.373, 0.007, 0.095 3.345, 0.999, 0.025, 0.2, 5.3s [best-energy-ok] ID 10-38: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.718, -6.807, 0.069, 0.077 ID 11-40: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.726, -6.677, 0.033, 0.087 Refinement failed; continuing search without refined metrics. ID 12-44: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.750, -6.989, 0.011, 0.081 [refine-failed] ID 13-46: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.761, -6.747, 0.001, 0.162 Refinement failed; continuing search without refined metrics. ID 14-47: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.746, -6.987, 0.009, 0.213 [refine-failed] Refinement failed; continuing search without refined metrics. ID 15-51: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.757, -6.987, 0.010, 0.079 [refine-failed] ID 16-58: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.690, -7.046, 0.053, 0.082 ID 17-59: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.555, -5.989, 0.149, 0.078 ID 18-62: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.690, -7.047, 0.047, 0.072 ID 19-65: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.937, -7.060, 0.006, 0.090 7.217, 0.995, 0.116, -1.4, 10.0s ID 20-90: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.778, -6.521, 0.008, 0.100 ID 21-92: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.880, -6.520, 0.031, 0.076 16.273, 0.972, 0.592, -5.2, 5.2s Refinement failed; continuing search without refined metrics. ID 22-94: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.741, -7.118, 0.028, 0.091 [refine-failed] Refinement failed; continuing search without refined metrics. ID 23-95: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.749, -6.990, 0.010, 0.084 [refine-failed] Refinement failed; continuing search without refined metrics. ID 24-101: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.748, -6.990, 0.006, 0.070 [refine-failed] ID 25-112: * 44 17 20 C2221 8.22 4a 8c 8c 4b 4b 4b 8c 4a , vol=551.8 ų 0.956, -6.920, 0.033, 0.089 7.066, 0.995, 0.112, -1.4, 11.1s Metrics: Wr=3.3452, R2=0.9988, Chi2=0.0250, score=0.1552, accepted=True, E=-7.3725, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.3452, R2=0.9988, Chi2=0.0250 Best structure saved to 0510/cifs/Match_FO7W3_20.cif Accepted solution: spg=20, Wr=3.3452, R2=0.9988, Chi2=0.0250, score=0.1552, E=-7.3725, dE=0.0000, Good fit found early: spg=20, R2=0.9988, Chi2=0.0250, dE_global=0.0000. Stopping search after pair 1/24 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 37.2s 2) Structure inference: 23m 41.2s Total: 28m 18.4s Best solution: spg=20, Wr=3.3452, R2=0.9988, Chi2=0.0250, score=0.1552, E=-7.3725, dE=0.0000, Return best result in spg=20. Best inferred-SG score observed: 0.1552