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B4Co11Gd3_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4Co11Gd3
Crystal Systemhexagonal
Input SG191
Solved SG191
R20.999
Chi20.0218
Rwp/Wr3.0822
Statusaccepted
Valid Structures13
Candidates45
Total Time14m 31.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs30
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 128/160: spg=52 | Found 79 cell(s): vol=435.1–1492.6 ų Phase 1 — rank 129/160: spg=62 | Found 78 cell(s): vol=435.1–1492.6 ų Phase 1 — rank 130/160: spg=33 | Found 78 cell(s): vol=435.1–1492.6 ų Phase 1 — rank 131/160: spg=54 | Found 65 cell(s): vol=435.1–1492.6 ų Phase 1 — rank 132/160: spg=60 | Found 68 cell(s): vol=435.1–1492.6 ų Phase 1 — rank 133/160: spg=56 | Found 63 cell(s): vol=435.1–1492.6 ų Phase 1 — rank 134/160: spg=61 | Found 60 cell(s): vol=435.1–1492.6 ų Phase 1 — rank 135/160: spg=38 | Found 65 cell(s): vol=433.7–1492.6 ų Phase 1 — rank 136/160: spg=39 | Found 47 cell(s): vol=435.1–1492.6 ų Phase 1 — rank 137/160: spg=40 | Found 45 cell(s): vol=435.1–1492.6 ų Phase 1 — rank 138/160: spg=65 | Found 65 cell(s): vol=433.7–1492.6 ų Phase 1 — rank 139/160: spg=35 | Found 65 cell(s): vol=433.7–1492.6 ų Phase 1 — rank 140/160: spg=21 | Found 22 cell(s): vol=433.7–1492.6 ų Phase 1 — rank 141/160: spg=41 | Found 36 cell(s): vol=435.1–1492.6 ų Phase 1 — rank 142/160: spg=20 | Found 26 cell(s): vol=435.1–1492.6 ų Phase 1 — rank 143/160: spg=67 | Found 47 cell(s): vol=435.1–1492.6 ų Phase 1 — rank 144/160: spg=63 | Found 45 cell(s): vol=435.1–1492.6 ų Phase 1 — rank 145/160: spg=36 | Found 45 cell(s): vol=435.1–1492.6 ų Phase 1 — rank 146/160: spg=66 | Found 41 cell(s): vol=471.5–1492.6 ų Phase 1 — rank 147/160: spg=37 | Found 41 cell(s): vol=471.5–1492.6 ų Phase 1 — rank 148/160: spg=64 | Found 36 cell(s): vol=435.1–1492.6 ų Phase 1 — rank 149/160: spg=68 | Found 33 cell(s): vol=614.7–1492.6 ų Phase 1 — rank 150/160: spg=69 | Found 27 cell(s): vol=614.7–1492.6 ų Phase 1 — rank 151/160: spg=42 | Found 27 cell(s): vol=614.7–1492.6 ų Phase 1 — rank 152/160: spg=22 | Found 5 cell(s): vol=614.7–1492.6 ų Phase 1 — rank 153/160: spg=71 | Found 66 cell(s): vol=471.5–1402.0 ų Phase 1 — rank 154/160: spg=44 | Found 66 cell(s): vol=471.5–1402.0 ų Phase 1 — rank 155/160: spg=24 | Found 11 cell(s): vol=471.5–1402.0 ų Phase 1 — rank 156/160: spg=23 | Found 11 cell(s): vol=471.5–1402.0 ų Phase 1 — rank 157/160: spg=74 | Found 56 cell(s): vol=471.5–1402.0 ų Phase 1 — rank 158/160: spg=46 | Found 56 cell(s): vol=471.5–1402.0 ų Phase 1 — rank 159/160: spg=72 | Found 44 cell(s): vol=568.7–1402.0 ų Phase 1 — rank 160/160: spg=45 | Found 44 cell(s): vol=568.7–1402.0 ų Phase 2: ranked 30 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 217.4–532.9 ų | Total candidates: 45 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 1 191 217.4 0.0003 27 5 0.023 5.066 9.780 2 1 65 433.7 0.0014 46 5 0.084 8.777 5.050 9.784 3 1 65 433.7 0.0014 52 5 0.089 5.050 8.777 9.784 4 1 65 435.2 0.0037 26 7 0.108 19.577 5.066 4.388 5 1 65 435.2 0.0037 54 7 0.156 5.066 19.577 4.388 6 2 38 433.7 0.0014 214 5 0.181 9.784 8.777 5.050 7 2 38 433.7 0.0014 250 5 0.196 9.784 5.050 8.777 8 1 65 435.5 0.0164 24 8 0.199 19.596 8.775 2.533 9 1 65 532.9 0.0061 28 16 0.220 19.577 6.203 4.388 10 1 65 435.5 0.0164 46 8 0.276 8.775 19.596 2.533 11 2 194 435.2 0.0048 106 10 0.284 5.066 19.580 12 1 65 532.9 0.0061 54 16 0.306 6.203 19.577 4.388 13 1 65 471.5 0.0186 36 11 0.308 19.596 2.742 8.775 14 2 38 435.2 0.0037 256 7 0.339 4.388 19.577 5.066 15 1 65 435.1 0.0354 36 14 0.428 9.786 8.777 5.066 16 1 65 471.5 0.0186 70 11 0.429 2.742 19.596 8.775 17 2 38 435.2 0.0037 424 7 0.436 4.388 5.066 19.577 18 1 65 435.1 0.0354 38 14 0.439 8.777 9.786 5.066 19 1 65 451.7 0.0850 44 14 0.684 9.250 4.984 9.798 20 2 38 532.9 0.0061 275 16 0.691 4.388 19.577 6.203 21 2 38 435.5 0.0164 299 8 0.703 2.533 19.596 8.775 22 1 65 451.7 0.0850 54 14 0.758 4.984 9.250 9.798 23 2 38 471.5 0.0186 227 11 0.773 8.775 19.596 2.742 24 2 38 435.5 0.0164 431 8 0.844 2.533 8.775 19.596 25 2 38 532.9 0.0061 431 16 0.865 4.388 6.203 19.577 26 2 38 471.5 0.0186 431 11 1.065 8.775 2.742 19.596 27 2 38 435.1 0.0354 250 14 1.127 5.066 9.786 8.777 28 2 38 435.1 0.0354 262 14 1.154 5.066 8.777 9.786 29 2 38 451.7 0.0850 202 14 1.466 9.798 9.250 4.984 30 2 38 451.7 0.0850 262 14 1.669 9.798 4.984 9.250 [Pair 1/30] vol=217.4 ų, spg=191, dims= 5.066 9.780: 1 WP choices. WP #1: spg=191, count=10, dof=3, n_wps=6, wyckoff=[['4h'], ['6i', '3g', '2c'], ['2e', '1a']] ID 1-1: * 18 5 191 P6/mmm 8.89 4h 6i 3g 2c 2e 1a , vol=217.4 ų 0.988, -8.512, 0.006, 0.060 3.087, 0.999, 0.022, 0.3, 10.8s [best-energy-ok] ID 2-5: * 18 5 191 P6/mmm 8.89 4h 6i 3g 2c 2e 1a , vol=217.4 ų 0.501, -7.946, 0.020, 0.083 ID 3-8: * 18 5 191 P6/mmm 8.89 4h 6i 3g 2c 2e 1a , vol=217.4 ų 0.988, -8.512, 0.007, 0.072 3.089, 0.999, 0.022, 0.3, 3.1s ID 4-9: * 18 5 191 P6/mmm 8.89 4h 6i 3g 2c 2e 1a , vol=217.4 ų 0.988, -8.512, 0.006, 0.082 3.082, 0.999, 0.022, 0.3, 2.9s [best-energy-ok] ID 5-10: * 18 5 191 P6/mmm 8.89 4h 6i 3g 2c 2e 1a , vol=217.4 ų 0.484, -7.353, 0.102, 0.186 ID 6-13: * 18 5 191 P6/mmm 8.89 4h 6i 3g 2c 2e 1a , vol=217.4 ų 0.988, -8.512, 0.005, 0.096 3.083, 0.999, 0.022, 0.3, 3.0s ID 7-14: * 18 5 191 P6/mmm 8.89 4h 6i 3g 2c 2e 1a , vol=217.4 ų 0.988, -8.512, 0.007, 0.083 3.091, 0.999, 0.022, 0.3, 2.9s ID 8-17: * 18 5 191 P6/mmm 8.89 4h 6i 3g 2c 2e 1a , vol=217.4 ų 0.680, -7.919, 0.011, 0.050 ID 9-19: * 18 5 191 P6/mmm 8.89 4h 6i 3g 2c 2e 1a , vol=217.4 ų 0.988, -8.512, 0.006, 0.072 3.094, 0.999, 0.022, 0.3, 2.9s ID 10-20: * 18 5 191 P6/mmm 8.89 4h 6i 3g 2c 2e 1a , vol=217.4 ų 0.484, -7.353, 0.101, 0.069 ID 11-22: * 18 5 191 P6/mmm 8.89 4h 6i 3g 2c 2e 1a , vol=217.4 ų 0.913, -7.803, 0.147, 0.082 4.822, 0.998, 0.053, -0.4, 3.2s ID 12-23: * 18 5 191 P6/mmm 8.89 4h 6i 3g 2c 2e 1a , vol=217.4 ų 0.988, -8.512, 0.006, 0.051 3.088, 0.999, 0.022, 0.3, 3.0s ID 13-27: * 18 5 191 P6/mmm 8.89 4h 6i 3g 2c 2e 1a , vol=217.4 ų 0.568, -7.555, 0.119, 0.077 Metrics: Wr=3.0822, R2=0.9990, Chi2=0.0218, score=0.2613, accepted=True, E=-8.5123, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.0822, R2=0.9990, Chi2=0.0218 Best structure saved to 0510/cifs/Match_B4Co11Gd3_191.cif Accepted solution: spg=191, Wr=3.0822, R2=0.9990, Chi2=0.0218, score=0.2613, E=-8.5123, dE=0.0002, Good fit found early: spg=191, R2=0.9990, Chi2=0.0218, dE_global=0.0002. Stopping search after pair 1/30 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 16.8s 2) Structure inference: 2m 14.6s Total: 14m 31.4s Best solution: spg=191, Wr=3.0822, R2=0.9990, Chi2=0.0218, score=0.2613, E=-8.5123, dE=0.0002, Return best result in spg=191. Best inferred-SG score observed: 0.2613