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B4Tm_127

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB4Tm
Crystal Systemtetragonal
Input SG127
Solved SG127
R20.9989
Chi20.0245
Rwp/Wr3.2368
Statusaccepted
Valid Structures11
Candidates7
Total Time9m 47.8s
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Search Details

Phase 1 SGs157
Phase 2 Pairs6
Refined Structures11
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 99/157: spg=125 | Found 4 cell(s): vol=396.7–1190.5 Å³
Phase 1 — rank 100/157: spg=137 | Found 3 cell(s): vol=793.4–1490.0 Å³
Phase 1 — rank 101/157: spg=134 | Found 2 cell(s): vol=793.4–1490.0 Å³
Phase 1 — rank 102/157: spg=86 | Found 3 cell(s): vol=793.4–1490.0 Å³
Phase 1 — rank 103/157: spg=138 | Found 1 cell(s): vol=793.4 Å³
Phase 1 — rank 104/157: spg=133 | Found 1 cell(s): vol=793.4 Å³
Phase 1 — rank 105/157: spg=130 | Found 1 cell(s): vol=793.4 Å³
Phase 1 — rank 106/157: spg=47 | Found 126 cell(s): vol=198.3–1422.5 Å³
Phase 1 — rank 107/157: spg=25 | Found 67 cell(s): vol=198.3–1422.5 Å³
Phase 1 — rank 108/157: spg=16 | Found 25 cell(s): vol=198.3–1422.5 Å³
Phase 1 — rank 109/157: spg=17 | Found 58 cell(s): vol=198.3–1422.5 Å³
Phase 1 — rank 110/157: spg=18 | Found 53 cell(s): vol=198.3–1422.5 Å³
Phase 1 — rank 111/157: spg=59 | Found 71 cell(s): vol=396.7–1422.5 Å³
Phase 1 — rank 112/157: spg=31 | Found 71 cell(s): vol=396.7–1422.5 Å³
Phase 1 — rank 113/157: spg=51 | Found 64 cell(s): vol=198.3–1422.5 Å³
Phase 1 — rank 114/157: spg=28 | Found 64 cell(s): vol=198.3–1422.5 Å³
Phase 1 — rank 115/157: spg=26 | Found 51 cell(s): vol=198.3–1422.5 Å³
Phase 1 — rank 116/157: spg=55 | Found 44 cell(s): vol=198.3–1422.5 Å³
Phase 1 — rank 117/157: spg=32 | Found 44 cell(s): vol=198.3–1422.5 Å³
Phase 1 — rank 118/157: spg=53 | Found 47 cell(s): vol=396.7–1422.5 Å³
Phase 1 — rank 119/157: spg=30 | Found 47 cell(s): vol=396.7–1422.5 Å³
Phase 1 — rank 120/157: spg=50 | Found 27 cell(s): vol=396.7–1422.5 Å³
Phase 1 — rank 121/157: spg=38 | Found 21 cell(s): vol=396.7–1422.5 Å³
Phase 1 — rank 122/157: spg=65 | Found 21 cell(s): vol=396.7–1422.5 Å³
Phase 1 — rank 123/157: spg=35 | Found 21 cell(s): vol=396.7–1422.5 Å³
Phase 1 — rank 124/157: spg=21 | Found 12 cell(s): vol=396.7–1422.5 Å³
Phase 1 — rank 125/157: spg=72 | Found 5 cell(s): vol=793.4–1240.5 Å³
Phase 1 — rank 126/157: spg=45 | Found 5 cell(s): vol=793.4–1240.5 Å³
Phase 1 — rank 127/157: spg=19 | Found 17 cell(s): vol=396.8–1422.5 Å³
Phase 1 — rank 128/157: spg=58 | Found 53 cell(s): vol=396.8–1422.5 Å³
Phase 1 — rank 129/157: spg=34 | Found 53 cell(s): vol=396.8–1422.5 Å³
Phase 1 — rank 130/157: spg=62 | Found 38 cell(s): vol=396.8–1422.5 Å³
Phase 1 — rank 131/157: spg=33 | Found 38 cell(s): vol=396.8–1422.5 Å³
Phase 1 — rank 132/157: spg=49 | Found 34 cell(s): vol=396.8–1422.5 Å³
Phase 1 — rank 133/157: spg=27 | Found 19 cell(s): vol=396.8–1422.5 Å³
Phase 1 — rank 134/157: spg=57 | Found 32 cell(s): vol=396.8–1422.5 Å³
Phase 1 — rank 135/157: spg=29 | Found 32 cell(s): vol=396.8–1422.5 Å³
Phase 1 — rank 136/157: spg=52 | Found 29 cell(s): vol=569.7–1422.5 Å³
Phase 1 — rank 137/157: spg=56 | Found 22 cell(s): vol=569.7–1422.5 Å³
Phase 1 — rank 138/157: spg=60 | Found 20 cell(s): vol=569.7–1422.5 Å³
Phase 1 — rank 139/157: spg=74 | Found 16 cell(s): vol=793.4–1304.4 Å³
Phase 1 — rank 140/157: spg=46 | Found 16 cell(s): vol=793.4–1304.4 Å³
Phase 1 — rank 141/157: spg=40 | Found 10 cell(s): vol=569.7–1422.5 Å³
Phase 1 — rank 142/157: spg=20 | Found 9 cell(s): vol=569.7–1422.5 Å³
Phase 1 — rank 143/157: spg=63 | Found 10 cell(s): vol=569.7–1422.5 Å³
Phase 1 — rank 144/157: spg=36 | Found 10 cell(s): vol=569.7–1422.5 Å³
Phase 1 — rank 145/157: spg=66 | Found 5 cell(s): vol=569.7–793.4 Å³
Phase 1 — rank 146/157: spg=37 | Found 5 cell(s): vol=569.7–793.4 Å³
Phase 1 — rank 147/157: spg=54 | Found 19 cell(s): vol=396.8–1422.5 Å³
Phase 1 — rank 148/157: spg=61 | Found 15 cell(s): vol=702.3–1422.5 Å³
Phase 1 — rank 149/157: spg=39 | Found 10 cell(s): vol=793.2–1422.5 Å³
Phase 1 — rank 150/157: spg=41 | Found 4 cell(s): vol=793.2–1422.5 Å³
Phase 1 — rank 151/157: spg=67 | Found 10 cell(s): vol=793.1–1422.5 Å³
Phase 1 — rank 152/157: spg=64 | Found 4 cell(s): vol=793.1–1422.5 Å³
Phase 1 — rank 153/157: spg=48 | Found 45 cell(s): vol=569.7–1304.4 Å³
Phase 1 — rank 154/157: spg=71 | Found 33 cell(s): vol=793.4–1304.4 Å³
Phase 1 — rank 155/157: spg=44 | Found 33 cell(s): vol=793.4–1304.4 Å³
Phase 1 — rank 156/157: spg=24 | Found 7 cell(s): vol=793.4–1304.4 Å³
Phase 1 — rank 157/157: spg=23 | Found 7 cell(s): vol=793.4–1304.4 Å³
Phase 2: ranked 6 (cell, SPG) pair(s) from 157 seed SPG candidates. Volume range: 198.3–396.8 Å³ | Total candidates: 7
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(Å³)  Chi2    EstTrials Missing  BalScore  Dims
--------------------------------------------------------------------------------------------------------
1     2     127   198.3       0.0004   62        1        0.027        7.055     3.985
2     1     123   198.3       0.0004   18        6        0.027        7.055     3.985
3     1     65    396.7       0.0002   75        5        0.058        9.977     9.980     3.984
4     1     84    396.7       0.0004   112       16       0.150        7.055     7.970
5     1     58    396.8       0.0012   112       16       0.239        7.053     7.057     7.973
6     1     62    396.8       0.0012   112       16       0.239        7.053     7.973     7.057


[Pair 1/6] vol=198.3 Å³, spg=127, dims=   7.055     3.985: 2 WP choices.
WP #1: spg=127, count=2, dof=5, n_wps=4, wyckoff=[['8i', '4g', '4e'], ['4h']]
ID  1-2: * 20   7  127 P4/mbm         7.11 8i 4g 4e 4h ,  vol=198.3 Å³ 0.984, -6.813, 0.000, 0.063  3.237,  0.999,  0.025, 0.2, 12.0s [best-energy-ok]
ID  2-4: * 20   7  127 P4/mbm         7.11 8i 4g 4e 4h ,  vol=198.3 Å³ 0.989, -6.813, 0.001, 0.070  3.237,  0.999,  0.025, 0.2, 2.4s [best-energy-ok]
ID  3-8: * 20   7  127 P4/mbm         7.11 8i 4g 4e 4h ,  vol=198.3 Å³ 0.986, -6.813, 0.001, 0.046  3.237,  0.999,  0.025, 0.2, 2.4s
ID  4-9: * 20   7  127 P4/mbm         7.11 8i 4g 4e 4h ,  vol=198.3 Å³ 0.988, -6.813, 0.001, 0.083  3.239,  0.999,  0.025, 0.2, 2.7s
ID  5-13: * 20   7  127 P4/mbm         7.11 8i 4g 4e 4h ,  vol=198.3 Å³ 0.987, -6.813, 0.000, 0.068  3.237,  0.999,  0.025, 0.2, 3.2s
ID  6-15: * 20   7  127 P4/mbm         7.11 8i 4g 4e 4h ,  vol=198.3 Å³ 0.989, -6.813, 0.000, 0.065  3.239,  0.999,  0.025, 0.2, 2.4s
ID  7-18: * 20   7  127 P4/mbm         7.11 8i 4g 4e 4h ,  vol=198.3 Å³ 0.989, -6.813, 0.000, 0.067  3.237,  0.999,  0.025, 0.2, 2.5s
ID  8-19: * 20   7  127 P4/mbm         7.11 8i 4g 4e 4h ,  vol=198.3 Å³ 0.989, -6.813, 0.001, 0.057  3.238,  0.999,  0.025, 0.2, 2.7s
ID  9-27: * 20   7  127 P4/mbm         7.11 8i 4g 4e 4h ,  vol=198.3 Å³ 0.987, -6.813, 0.000, 0.067  3.237,  0.999,  0.025, 0.2, 2.2s
ID 10-29: * 20   7  127 P4/mbm         7.11 8i 4g 4e 4h ,  vol=198.3 Å³ 0.989, -6.813, 0.001, 0.070  3.237,  0.999,  0.025, 0.2, 2.3s
ID 11-30: * 20   7  127 P4/mbm         7.11 8i 4g 4e 4h ,  vol=198.3 Å³ 0.988, -6.813, 0.001, 0.084  3.238,  0.999,  0.025, 0.2, 2.2s
Metrics: Wr=3.2368, R2=0.9989, Chi2=0.0245, score=0.1987, accepted=True, E=-6.8126, dE=0.0002
Early stop: excellent solution found.

Final refinement results: Wr=3.2368, R2=0.9989, Chi2=0.0245
Best structure saved to 0510/cifs/Match_B4Tm_127.cif
Accepted solution: spg=127, Wr=3.2368, R2=0.9989, Chi2=0.0245, score=0.1987, E=-6.8126, dE=0.0002, 
Good fit found early: spg=127, R2=0.9989, Chi2=0.0245, dE_global=0.0002. Stopping search after pair 1/6 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 7m 08.9s
  2) Structure inference: 2m 38.9s
  Total: 9m 47.8s
Best solution: spg=127, Wr=3.2368, R2=0.9989, Chi2=0.0245, score=0.1987, E=-6.8126, dE=0.0002, 
Return best result in spg=127.
Best inferred-SG score observed: 0.1987