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B4Pu_127

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB4Pu
Crystal Systemtetragonal
Input SG127
Solved SG127
R20.9991
Chi20.0212
Rwp/Wr2.9392
Statusaccepted
Valid Structures10
Candidates8
Total Time10m 22.2s
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Search Details

Phase 1 SGs160
Phase 2 Pairs7
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 102/160: spg=76 | Found 5 cell(s): vol=812.7–1456.4 Å³
Phase 1 — rank 103/160: spg=137 | Found 2 cell(s): vol=811.8–905.8 Å³
Phase 1 — rank 104/160: spg=129 | Found 5 cell(s): vol=405.9–1217.8 Å³
Phase 1 — rank 105/160: spg=85 | Found 5 cell(s): vol=405.9–1217.8 Å³
Phase 1 — rank 106/160: spg=125 | Found 4 cell(s): vol=405.9–1217.8 Å³
Phase 1 — rank 107/160: spg=134 | Found 2 cell(s): vol=811.8–905.8 Å³
Phase 1 — rank 108/160: spg=86 | Found 2 cell(s): vol=811.8–905.8 Å³
Phase 1 — rank 109/160: spg=138 | Found 1 cell(s): vol=811.8 Å³
Phase 1 — rank 110/160: spg=133 | Found 1 cell(s): vol=811.8 Å³
Phase 1 — rank 111/160: spg=130 | Found 1 cell(s): vol=811.8 Å³
Phase 1 — rank 112/160: spg=55 | Found 47 cell(s): vol=202.9–1472.6 Å³
Phase 1 — rank 113/160: spg=32 | Found 47 cell(s): vol=202.9–1472.6 Å³
Phase 1 — rank 114/160: spg=41 | Found 4 cell(s): vol=811.7–1472.6 Å³
Phase 1 — rank 115/160: spg=64 | Found 4 cell(s): vol=811.7–1472.6 Å³
Phase 1 — rank 116/160: spg=40 | Found 13 cell(s): vol=582.8–1472.6 Å³
Phase 1 — rank 117/160: spg=63 | Found 13 cell(s): vol=582.8–1472.6 Å³
Phase 1 — rank 118/160: spg=36 | Found 13 cell(s): vol=582.8–1472.6 Å³
Phase 1 — rank 119/160: spg=74 | Found 18 cell(s): vol=811.7–1328.6 Å³
Phase 1 — rank 120/160: spg=46 | Found 18 cell(s): vol=811.7–1328.6 Å³
Phase 1 — rank 121/160: spg=47 | Found 124 cell(s): vol=203.0–1472.6 Å³
Phase 1 — rank 122/160: spg=25 | Found 67 cell(s): vol=203.0–1472.6 Å³
Phase 1 — rank 123/160: spg=16 | Found 26 cell(s): vol=203.0–1472.6 Å³
Phase 1 — rank 124/160: spg=17 | Found 59 cell(s): vol=203.0–1472.6 Å³
Phase 1 — rank 125/160: spg=18 | Found 53 cell(s): vol=203.0–1472.6 Å³
Phase 1 — rank 126/160: spg=59 | Found 72 cell(s): vol=291.4–1472.6 Å³
Phase 1 — rank 127/160: spg=31 | Found 72 cell(s): vol=291.4–1472.6 Å³
Phase 1 — rank 128/160: spg=51 | Found 65 cell(s): vol=203.0–1472.6 Å³
Phase 1 — rank 129/160: spg=28 | Found 65 cell(s): vol=203.0–1472.6 Å³
Phase 1 — rank 130/160: spg=26 | Found 50 cell(s): vol=203.0–1472.6 Å³
Phase 1 — rank 131/160: spg=53 | Found 46 cell(s): vol=405.8–1472.6 Å³
Phase 1 — rank 132/160: spg=30 | Found 46 cell(s): vol=405.8–1472.6 Å³
Phase 1 — rank 133/160: spg=50 | Found 33 cell(s): vol=405.9–1472.6 Å³
Phase 1 — rank 134/160: spg=38 | Found 25 cell(s): vol=405.9–1472.6 Å³
Phase 1 — rank 135/160: spg=72 | Found 7 cell(s): vol=811.7–1328.6 Å³
Phase 1 — rank 136/160: spg=45 | Found 7 cell(s): vol=811.7–1328.6 Å³
Phase 1 — rank 137/160: spg=19 | Found 17 cell(s): vol=405.8–1472.6 Å³
Phase 1 — rank 138/160: spg=58 | Found 47 cell(s): vol=405.8–1449.4 Å³
Phase 1 — rank 139/160: spg=34 | Found 47 cell(s): vol=405.8–1449.4 Å³
Phase 1 — rank 140/160: spg=62 | Found 39 cell(s): vol=405.8–1449.4 Å³
Phase 1 — rank 141/160: spg=33 | Found 39 cell(s): vol=405.8–1449.4 Å³
Phase 1 — rank 142/160: spg=48 | Found 34 cell(s): vol=582.8–1328.6 Å³
Phase 1 — rank 143/160: spg=57 | Found 35 cell(s): vol=405.8–1449.4 Å³
Phase 1 — rank 144/160: spg=29 | Found 35 cell(s): vol=405.8–1449.4 Å³
Phase 1 — rank 145/160: spg=49 | Found 33 cell(s): vol=405.8–1449.4 Å³
Phase 1 — rank 146/160: spg=27 | Found 18 cell(s): vol=405.8–1449.4 Å³
Phase 1 — rank 147/160: spg=52 | Found 32 cell(s): vol=582.8–1472.6 Å³
Phase 1 — rank 148/160: spg=71 | Found 28 cell(s): vol=811.7–1328.6 Å³
Phase 1 — rank 149/160: spg=44 | Found 28 cell(s): vol=811.7–1328.6 Å³
Phase 1 — rank 150/160: spg=24 | Found 7 cell(s): vol=811.7–1328.6 Å³
Phase 1 — rank 151/160: spg=23 | Found 7 cell(s): vol=811.7–1328.6 Å³
Phase 1 — rank 152/160: spg=60 | Found 25 cell(s): vol=582.8–1472.6 Å³
Phase 1 — rank 153/160: spg=56 | Found 22 cell(s): vol=582.8–1472.6 Å³
Phase 1 — rank 154/160: spg=65 | Found 25 cell(s): vol=405.9–1472.6 Å³
Phase 1 — rank 155/160: spg=35 | Found 25 cell(s): vol=405.9–1472.6 Å³
Phase 1 — rank 156/160: spg=21 | Found 14 cell(s): vol=405.9–1472.6 Å³
Phase 1 — rank 157/160: spg=20 | Found 10 cell(s): vol=582.8–1472.6 Å³
Phase 1 — rank 158/160: spg=54 | Found 18 cell(s): vol=405.8–1472.6 Å³
Phase 1 — rank 159/160: spg=61 | Found 15 cell(s): vol=716.7–1472.6 Å³
Phase 1 — rank 160/160: spg=39 | Found 10 cell(s): vol=811.7–1472.6 Å³
Phase 2: ranked 7 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 203.0–811.8 Å³ | 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(Å³)  Chi2    EstTrials Missing  BalScore  Dims
--------------------------------------------------------------------------------------------------------
1     2     127   203.0       0.0004   64        2        0.030        7.107     4.018
2     1     123   203.0       0.0004   24        7        0.030        7.107     4.018
3     1     65    405.9       0.0001   84        9        0.055       10.053    10.049     4.018
4     1     58    405.8       0.0004   116       15       0.130        7.105     7.107     8.037
5     1     62    405.8       0.0004   116       15       0.130        7.105     8.037     7.107
6     1     84    405.9       0.0004   116       15       0.132        7.107     8.037
7     1     119   811.8       0.0004   172       9        0.180       10.051     8.037


[Pair 1/7] vol=203.0 Å³, spg=127, dims=   7.107     4.018: 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         9.40 8i 4g 4e 4h ,  vol=203.0 Å³ 0.989, -8.693, 0.007, 0.060  2.950,  0.999,  0.021, 0.3, 9.8s [best-energy-ok]
ID  2-8: * 20   7  127 P4/mbm         9.40 8i 4g 4e 4h ,  vol=203.0 Å³ 0.989, -8.693, 0.006, 0.086  2.940,  0.999,  0.021, 0.3, 2.4s [best-energy-ok]
ID  3-13: * 20   7  127 P4/mbm         9.40 8i 4g 4e 4h ,  vol=203.0 Å³ 0.989, -8.693, 0.007, 0.062  2.953,  0.999,  0.021, 0.3, 2.2s
ID  4-15: * 20   7  127 P4/mbm         9.40 8i 4g 4e 4h ,  vol=203.0 Å³ 0.777, -8.249, 0.004, 0.071 65.321,  0.559, 10.471, -27.4, 5.8s
ID  5-17: * 20   7  127 P4/mbm         9.40 8i 4g 4e 4h ,  vol=203.0 Å³ 0.989, -8.693, 0.007, 0.054  2.949,  0.999,  0.021, 0.3, 2.2s
ID  6-19: * 20   7  127 P4/mbm         9.40 8i 4g 4e 4h ,  vol=203.0 Å³ 0.989, -8.693, 0.008, 0.069  2.949,  0.999,  0.021, 0.3, 2.4s
ID  7-22: * 20   7  127 P4/mbm         9.40 8i 4g 4e 4h ,  vol=203.0 Å³ 0.989, -8.693, 0.006, 0.062  2.940,  0.999,  0.021, 0.3, 2.3s [best-energy-ok]
ID  8-27: * 20   7  127 P4/mbm         9.40 8i 4g 4e 4h ,  vol=203.0 Å³ 0.989, -8.693, 0.006, 0.088  2.939,  0.999,  0.021, 0.3, 2.6s [best-energy-ok]
ID  9-29: * 20   7  127 P4/mbm         9.40 8i 4g 4e 4h ,  vol=203.0 Å³ 0.775, -8.249, 0.003, 0.073 65.549,  0.556, 10.544, -27.5, 8.3s
ID 10-30: * 20   7  127 P4/mbm         9.40 8i 4g 4e 4h ,  vol=203.0 Å³ 0.989, -8.693, 0.007, 0.047  2.951,  0.999,  0.021, 0.3, 2.4s
Metrics: Wr=2.9392, R2=0.9991, Chi2=0.0212, score=0.3187, accepted=True, E=-8.6928, dE=0.0003
Early stop: excellent solution found.

Final refinement results: Wr=2.9392, R2=0.9991, Chi2=0.0212
Best structure saved to 0510/cifs/Match_B4Pu_127.cif
Accepted solution: spg=127, Wr=2.9392, R2=0.9991, Chi2=0.0212, score=0.3187, E=-8.6928, dE=0.0003, 
Good fit found early: spg=127, R2=0.9991, Chi2=0.0212, dE_global=0.0003. Stopping search after pair 1/7 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 8m 01.7s
  2) Structure inference: 2m 20.5s
  Total: 10m 22.2s
Best solution: spg=127, Wr=2.9392, R2=0.9991, Chi2=0.0212, score=0.3187, E=-8.6928, dE=0.0003, 
Return best result in spg=127.
Best inferred-SG score observed: 0.3187