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B4Co11Nd3_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4Co11Nd3
Crystal Systemhexagonal
Input SG191
Solved SG191
R20.999
Chi20.0203
Rwp/Wr3.0754
Statusaccepted
Valid Structures12
Candidates37
Total Time12m 16.8s
Search Details
Phase 1 SGs127
Phase 2 Pairs24
Refined Structures12
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 88/127: spg=38 | Found 48 cell(s): vol=444.2–1442.6 ų Phase 1 — rank 89/127: spg=65 | Found 42 cell(s): vol=444.2–1442.6 ų Phase 1 — rank 90/127: spg=35 | Found 42 cell(s): vol=444.2–1442.6 ų Phase 1 — rank 91/127: spg=21 | Found 16 cell(s): vol=444.2–1442.6 ų Phase 1 — rank 92/127: spg=57 | Found 39 cell(s): vol=443.3–1442.6 ų Phase 1 — rank 93/127: spg=29 | Found 39 cell(s): vol=443.3–1442.6 ų Phase 1 — rank 94/127: spg=54 | Found 34 cell(s): vol=443.3–1394.2 ų Phase 1 — rank 95/127: spg=39 | Found 28 cell(s): vol=444.2–1333.2 ų Phase 1 — rank 96/127: spg=67 | Found 26 cell(s): vol=444.2–1333.2 ų Phase 1 — rank 97/127: spg=19 | Found 10 cell(s): vol=463.0–1442.6 ų Phase 1 — rank 98/127: spg=48 | Found 54 cell(s): vol=463.0–1394.2 ų Phase 1 — rank 99/127: spg=58 | Found 54 cell(s): vol=463.0–1442.6 ų Phase 1 — rank 100/127: spg=34 | Found 54 cell(s): vol=463.0–1442.6 ų Phase 1 — rank 101/127: spg=52 | Found 41 cell(s): vol=464.7–1442.6 ų Phase 1 — rank 102/127: spg=62 | Found 36 cell(s): vol=463.0–1442.6 ų Phase 1 — rank 103/127: spg=33 | Found 36 cell(s): vol=463.0–1442.6 ų Phase 1 — rank 104/127: spg=71 | Found 42 cell(s): vol=463.0–1394.2 ų Phase 1 — rank 105/127: spg=44 | Found 42 cell(s): vol=463.0–1394.2 ų Phase 1 — rank 106/127: spg=24 | Found 7 cell(s): vol=463.0–1394.2 ų Phase 1 — rank 107/127: spg=23 | Found 7 cell(s): vol=463.0–1394.2 ų Phase 1 — rank 108/127: spg=60 | Found 27 cell(s): vol=464.7–1442.6 ų Phase 1 — rank 109/127: spg=56 | Found 26 cell(s): vol=464.7–1394.2 ų Phase 1 — rank 110/127: spg=61 | Found 18 cell(s): vol=888.4–1394.2 ų Phase 1 — rank 111/127: spg=40 | Found 23 cell(s): vol=696.7–1442.6 ų Phase 1 — rank 112/127: spg=41 | Found 13 cell(s): vol=888.4–1394.2 ų Phase 1 — rank 113/127: spg=74 | Found 26 cell(s): vol=463.3–1394.2 ų Phase 1 — rank 114/127: spg=46 | Found 26 cell(s): vol=463.3–1394.2 ų Phase 1 — rank 115/127: spg=20 | Found 12 cell(s): vol=696.7–1442.6 ų Phase 1 — rank 116/127: spg=63 | Found 23 cell(s): vol=696.7–1442.6 ų Phase 1 — rank 117/127: spg=36 | Found 23 cell(s): vol=696.7–1442.6 ų Phase 1 — rank 118/127: spg=66 | Found 22 cell(s): vol=696.7–1394.2 ų Phase 1 — rank 119/127: spg=37 | Found 22 cell(s): vol=696.7–1394.2 ų Phase 1 — rank 120/127: spg=68 | Found 14 cell(s): vol=888.4–1394.2 ų Phase 1 — rank 121/127: spg=64 | Found 13 cell(s): vol=888.4–1394.2 ų Phase 1 — rank 122/127: spg=72 | Found 16 cell(s): vol=888.4–1394.2 ų Phase 1 — rank 123/127: spg=45 | Found 16 cell(s): vol=888.4–1394.2 ų Phase 1 — rank 124/127: spg=73 | Found 12 cell(s): vol=888.4–1088.4 ų Phase 1 — rank 125/127: spg=69 | Found 12 cell(s): vol=888.4–1086.4 ų Phase 1 — rank 126/127: spg=42 | Found 12 cell(s): vol=888.4–1086.4 ų Phase 1 — rank 127/127: spg=22 | Found 2 cell(s): vol=888.4–1086.4 ų Phase 2: ranked 24 (cell, SPG) pair(s) from 127 seed SPG candidates. Volume range: 222.1–544.8 ų | Total candidates: 37 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 1 191 222.1 0.0002 27 6 0.025 5.132 9.737 2 1 65 444.2 0.0001 46 6 0.032 8.888 5.133 9.737 3 1 65 444.2 0.0001 52 6 0.034 5.133 8.888 9.737 4 2 38 444.2 0.0001 214 6 0.070 9.737 8.888 5.133 5 2 38 444.2 0.0001 250 6 0.075 9.737 5.133 8.888 6 2 194 444.4 0.0005 106 9 0.113 5.133 19.475 7 1 65 444.8 0.0094 24 7 0.155 19.505 8.888 2.566 8 1 65 444.8 0.0088 26 10 0.184 19.505 5.132 4.444 9 1 65 444.8 0.0094 46 7 0.214 8.888 19.505 2.566 10 1 65 444.8 0.0088 54 10 0.265 5.132 19.505 4.444 11 1 65 544.8 0.0268 28 15 0.397 19.505 6.285 4.444 12 2 38 444.8 0.0094 299 7 0.545 2.566 19.505 8.888 13 1 65 544.8 0.0268 54 15 0.552 6.285 19.505 4.444 14 2 38 444.8 0.0088 256 10 0.576 4.444 19.505 5.132 15 1 65 544.8 0.0434 48 13 0.591 8.888 6.285 9.752 16 1 65 544.8 0.0434 52 13 0.615 6.285 8.888 9.752 17 2 38 444.8 0.0094 431 7 0.655 2.566 8.888 19.505 18 2 38 444.8 0.0088 424 10 0.741 4.444 5.132 19.505 19 2 38 493.3 0.0458 209 13 1.198 9.752 10.259 4.931 20 2 38 543.2 0.0258 275 15 1.226 4.447 19.432 6.285 21 2 38 544.8 0.0434 233 13 1.301 9.752 8.888 6.285 22 2 38 544.8 0.0434 257 13 1.367 9.752 6.285 8.888 23 2 38 493.3 0.0458 281 13 1.389 9.752 4.931 10.259 24 2 38 543.2 0.0258 431 15 1.535 4.447 6.285 19.432 [Pair 1/24] vol=222.1 ų, spg=191, dims= 5.132 9.737: 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 8.40 4h 6i 3g 2c 2e 1a , vol=222.1 ų 0.989, -6.899, 0.002, 0.041 3.081, 0.999, 0.020, 0.3, 10.1s [best-energy-ok] ID 2-5: * 18 5 191 P6/mmm 8.40 4h 6i 3g 2c 2e 1a , vol=222.1 ų 0.989, -6.899, 0.003, 0.087 3.084, 0.999, 0.020, 0.3, 4.9s ID 3-8: * 18 5 191 P6/mmm 8.40 4h 6i 3g 2c 2e 1a , vol=222.1 ų 0.989, -6.899, 0.002, 0.081 3.085, 0.999, 0.020, 0.3, 2.6s ID 4-9: * 18 5 191 P6/mmm 8.40 4h 6i 3g 2c 2e 1a , vol=222.1 ų 0.989, -6.899, 0.001, 0.065 3.076, 0.999, 0.020, 0.3, 2.8s [best-energy-ok] ID 5-13: * 18 5 191 P6/mmm 8.40 4h 6i 3g 2c 2e 1a , vol=222.1 ų 0.989, -6.899, 0.001, 0.085 3.075, 0.999, 0.020, 0.3, 2.6s [best-energy-ok] ID 6-14: * 18 5 191 P6/mmm 8.40 4h 6i 3g 2c 2e 1a , vol=222.1 ų 0.989, -6.899, 0.002, 0.069 3.080, 0.999, 0.020, 0.3, 2.7s ID 7-17: * 18 5 191 P6/mmm 8.40 4h 6i 3g 2c 2e 1a , vol=222.1 ų 0.989, -6.899, 0.002, 0.056 3.079, 0.999, 0.020, 0.3, 2.8s ID 8-19: * 18 5 191 P6/mmm 8.40 4h 6i 3g 2c 2e 1a , vol=222.1 ų 0.989, -6.899, 0.003, 0.061 3.083, 0.999, 0.020, 0.3, 2.7s ID 9-20: * 18 5 191 P6/mmm 8.40 4h 6i 3g 2c 2e 1a , vol=222.1 ų 0.922, -6.224, 0.133, 0.084 3.076, 0.999, 0.020, 0.3, 2.8s ID 10-22: * 18 5 191 P6/mmm 8.40 4h 6i 3g 2c 2e 1a , vol=222.1 ų 0.918, -6.224, 0.133, 0.065 4.644, 0.998, 0.046, -0.4, 2.7s ID 11-23: * 18 5 191 P6/mmm 8.40 4h 6i 3g 2c 2e 1a , vol=222.1 ų 0.989, -6.898, 0.003, 0.144 3.078, 0.999, 0.020, 0.3, 2.7s ID 12-27: * 18 5 191 P6/mmm 8.40 4h 6i 3g 2c 2e 1a , vol=222.1 ų 0.920, -6.224, 0.133, 0.082 3.083, 0.999, 0.020, 0.3, 3.1s Metrics: Wr=3.0754, R2=0.9990, Chi2=0.0203, score=0.2643, accepted=True, E=-6.8986, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.0754, R2=0.9990, Chi2=0.0203 Best structure saved to 0510/cifs/Match_B4Co11Nd3_191.cif Accepted solution: spg=191, Wr=3.0754, R2=0.9990, Chi2=0.0203, score=0.2643, E=-6.8986, dE=0.0002, Good fit found early: spg=191, R2=0.9990, Chi2=0.0203, dE_global=0.0002. 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: 9m 56.2s 2) Structure inference: 2m 20.6s Total: 12m 16.8s Best solution: spg=191, Wr=3.0754, R2=0.9990, Chi2=0.0203, score=0.2643, E=-6.8986, dE=0.0002, Return best result in spg=191. Best inferred-SG score observed: 0.2643