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B4Er_127

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB4Er
Crystal Systemtetragonal
Input SG127
Solved SG127
R20.999
Chi20.0203
Rwp/Wr3.1247
Statusaccepted
Valid Structures11
Candidates7
Total Time9m 18.4s
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Search Details

Phase 1 SGs118
Phase 2 Pairs6
Refined Structures11
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 63/118: spg=78 | Found 7 cell(s): vol=891.4–1499.9 Å³
Phase 1 — rank 64/118: spg=76 | Found 7 cell(s): vol=891.4–1499.9 Å³
Phase 1 — rank 65/118: spg=137 | Found 3 cell(s): vol=799.5–1499.9 Å³
Phase 1 — rank 66/118: spg=86 | Found 3 cell(s): vol=799.5–1499.9 Å³
Phase 1 — rank 67/118: spg=55 | Found 47 cell(s): vol=199.9–1334.7 Å³
Phase 1 — rank 68/118: spg=32 | Found 47 cell(s): vol=199.9–1334.7 Å³
Phase 1 — rank 69/118: spg=72 | Found 9 cell(s): vol=799.5–1249.6 Å³
Phase 1 — rank 70/118: spg=45 | Found 9 cell(s): vol=799.5–1249.6 Å³
Phase 1 — rank 71/118: spg=47 | Found 129 cell(s): vol=199.9–1334.7 Å³
Phase 1 — rank 72/118: spg=25 | Found 68 cell(s): vol=199.9–1334.7 Å³
Phase 1 — rank 73/118: spg=16 | Found 25 cell(s): vol=199.9–1334.7 Å³
Phase 1 — rank 74/118: spg=17 | Found 57 cell(s): vol=199.9–1334.7 Å³
Phase 1 — rank 75/118: spg=18 | Found 49 cell(s): vol=199.9–1334.7 Å³
Phase 1 — rank 76/118: spg=51 | Found 66 cell(s): vol=199.9–1334.7 Å³
Phase 1 — rank 77/118: spg=28 | Found 66 cell(s): vol=199.9–1334.7 Å³
Phase 1 — rank 78/118: spg=26 | Found 52 cell(s): vol=199.9–1287.5 Å³
Phase 1 — rank 79/118: spg=59 | Found 67 cell(s): vol=286.9–1334.7 Å³
Phase 1 — rank 80/118: spg=31 | Found 67 cell(s): vol=286.9–1334.7 Å³
Phase 1 — rank 81/118: spg=53 | Found 43 cell(s): vol=286.9–1334.7 Å³
Phase 1 — rank 82/118: spg=30 | Found 43 cell(s): vol=286.9–1334.7 Å³
Phase 1 — rank 83/118: spg=50 | Found 29 cell(s): vol=400.0–1334.7 Å³
Phase 1 — rank 84/118: spg=38 | Found 23 cell(s): vol=400.0–1287.5 Å³
Phase 1 — rank 85/118: spg=65 | Found 23 cell(s): vol=400.0–1287.5 Å³
Phase 1 — rank 86/118: spg=35 | Found 23 cell(s): vol=400.0–1287.5 Å³
Phase 1 — rank 87/118: spg=21 | Found 13 cell(s): vol=400.0–1287.5 Å³
Phase 1 — rank 88/118: spg=19 | Found 14 cell(s): vol=399.7–1334.7 Å³
Phase 1 — rank 89/118: spg=58 | Found 44 cell(s): vol=399.7–1334.7 Å³
Phase 1 — rank 90/118: spg=34 | Found 44 cell(s): vol=399.7–1334.7 Å³
Phase 1 — rank 91/118: spg=62 | Found 37 cell(s): vol=399.7–1334.7 Å³
Phase 1 — rank 92/118: spg=33 | Found 37 cell(s): vol=399.7–1334.7 Å³
Phase 1 — rank 93/118: spg=49 | Found 32 cell(s): vol=399.7–1334.7 Å³
Phase 1 — rank 94/118: spg=27 | Found 17 cell(s): vol=399.7–1334.7 Å³
Phase 1 — rank 95/118: spg=57 | Found 30 cell(s): vol=399.7–1334.7 Å³
Phase 1 — rank 96/118: spg=29 | Found 30 cell(s): vol=399.7–1334.7 Å³
Phase 1 — rank 97/118: spg=52 | Found 28 cell(s): vol=573.9–1334.7 Å³
Phase 1 — rank 98/118: spg=60 | Found 22 cell(s): vol=573.9–1334.7 Å³
Phase 1 — rank 99/118: spg=56 | Found 20 cell(s): vol=642.3–1334.7 Å³
Phase 1 — rank 100/118: spg=40 | Found 13 cell(s): vol=573.9–1287.5 Å³
Phase 1 — rank 101/118: spg=20 | Found 9 cell(s): vol=573.9–1287.5 Å³
Phase 1 — rank 102/118: spg=63 | Found 13 cell(s): vol=573.9–1287.5 Å³
Phase 1 — rank 103/118: spg=36 | Found 13 cell(s): vol=573.9–1287.5 Å³
Phase 1 — rank 104/118: spg=54 | Found 18 cell(s): vol=399.7–1334.7 Å³
Phase 1 — rank 105/118: spg=61 | Found 12 cell(s): vol=705.4–1334.7 Å³
Phase 1 — rank 106/118: spg=39 | Found 8 cell(s): vol=799.3–1262.5 Å³
Phase 1 — rank 107/118: spg=67 | Found 8 cell(s): vol=799.3–1262.5 Å³
Phase 1 — rank 108/118: spg=41 | Found 3 cell(s): vol=799.3–1262.5 Å³
Phase 1 — rank 109/118: spg=64 | Found 3 cell(s): vol=799.3–1262.5 Å³
Phase 1 — rank 110/118: spg=74 | Found 18 cell(s): vol=799.5–1334.7 Å³
Phase 1 — rank 111/118: spg=46 | Found 18 cell(s): vol=799.5–1334.7 Å³
Phase 1 — rank 112/118: spg=66 | Found 9 cell(s): vol=573.9–1287.5 Å³
Phase 1 — rank 113/118: spg=37 | Found 9 cell(s): vol=573.9–1287.5 Å³
Phase 1 — rank 114/118: spg=48 | Found 33 cell(s): vol=642.3–1334.7 Å³
Phase 1 — rank 115/118: spg=71 | Found 27 cell(s): vol=799.5–1334.7 Å³
Phase 1 — rank 116/118: spg=44 | Found 27 cell(s): vol=799.5–1334.7 Å³
Phase 1 — rank 117/118: spg=24 | Found 6 cell(s): vol=799.5–1334.7 Å³
Phase 1 — rank 118/118: spg=23 | Found 6 cell(s): vol=799.5–1334.7 Å³
Phase 2: ranked 6 (cell, SPG) pair(s) from 118 seed SPG candidates. Volume range: 199.9–400.0 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     1     123   199.9       0.0003   18        6        0.024        7.071     3.997
2     2     127   199.9       0.0003   62        6        0.045        7.071     3.997
3     1     65    400.0       0.0001   79        7        0.058       10.008     9.999     3.998
4     1     58    399.7       0.0002   112       16       0.120        7.071     7.070     7.994
5     1     62    399.7       0.0002   112       16       0.120        7.071     7.994     7.070
6     1     84    399.7       0.0003   112       16       0.133        7.071     7.994


[Pair 1/6] vol=199.9 Å³, spg=123, dims=   7.071     3.997: 1 WP choices.
WP #1: spg=123, count=1, dof=6, n_wps=9, wyckoff=[['4i', '4i', '2h', '2h', '2e', '1c', '1a'], ['2g', '2g']]

[Pair 2/6] vol=199.9 Å³, spg=127, dims=   7.071     3.997: 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         7.00 8i 4g 4e 4h ,  vol=199.9 Å³ 0.989, -6.834, 0.001, 0.049  3.126,  0.999,  0.020, 0.2, 11.3s [best-energy-ok]
ID  2-4: * 20   7  127 P4/mbm         7.00 8i 4g 4e 4h ,  vol=199.9 Å³ 0.989, -6.834, 0.001, 0.069  3.126,  0.999,  0.020, 0.2, 1.9s [best-energy-ok]
ID  3-8: * 20   7  127 P4/mbm         7.00 8i 4g 4e 4h ,  vol=199.9 Å³ 0.987, -6.834, 0.001, 0.065  3.127,  0.999,  0.020, 0.2, 1.8s
ID  4-9: * 20   7  127 P4/mbm         7.00 8i 4g 4e 4h ,  vol=199.9 Å³ 0.989, -6.834, 0.001, 0.070  3.125,  0.999,  0.020, 0.2, 2.0s [best-energy-ok]
ID  5-13: * 20   7  127 P4/mbm         7.00 8i 4g 4e 4h ,  vol=199.9 Å³ 0.989, -6.834, 0.001, 0.091  3.125,  0.999,  0.020, 0.2, 2.1s [best-energy-ok]
ID  6-15: * 20   7  127 P4/mbm         7.00 8i 4g 4e 4h ,  vol=199.9 Å³ 0.989, -6.834, 0.001, 0.066  3.126,  0.999,  0.020, 0.2, 2.2s
ID  7-18: * 20   7  127 P4/mbm         7.00 8i 4g 4e 4h ,  vol=199.9 Å³ 0.988, -6.834, 0.001, 0.070  3.126,  0.999,  0.020, 0.2, 2.0s
ID  8-19: * 20   7  127 P4/mbm         7.00 8i 4g 4e 4h ,  vol=199.9 Å³ 0.987, -6.834, 0.001, 0.059  3.126,  0.999,  0.020, 0.2, 2.1s
ID  9-27: * 20   7  127 P4/mbm         7.00 8i 4g 4e 4h ,  vol=199.9 Å³ 0.988, -6.834, 0.001, 0.066  3.126,  0.999,  0.020, 0.2, 2.3s
ID 10-29: * 20   7  127 P4/mbm         7.00 8i 4g 4e 4h ,  vol=199.9 Å³ 0.988, -6.834, 0.001, 0.083  3.126,  0.999,  0.020, 0.2, 1.9s
ID 11-30: * 20   7  127 P4/mbm         7.00 8i 4g 4e 4h ,  vol=199.9 Å³ 0.988, -6.834, 0.001, 0.069  3.128,  0.999,  0.020, 0.2, 2.4s
Metrics: Wr=3.1247, R2=0.9990, Chi2=0.0203, score=0.2445, accepted=True, E=-6.8343, dE=0.0002
Early stop: excellent solution found.

Final refinement results: Wr=3.1247, R2=0.9990, Chi2=0.0203
Best structure saved to 0510/cifs/Match_B4Er_127.cif
Accepted solution: spg=127, Wr=3.1247, R2=0.9990, Chi2=0.0203, score=0.2445, E=-6.8343, dE=0.0002, 
Good fit found early: spg=127, R2=0.9990, Chi2=0.0203, dE_global=0.0002. Stopping search after pair 2/6 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 6m 32.2s
  2) Structure inference: 2m 46.2s
  Total: 9m 18.4s
Best solution: spg=127, Wr=3.1247, R2=0.9990, Chi2=0.0203, score=0.2445, E=-6.8343, dE=0.0002, 
Return best result in spg=127.
Best inferred-SG score observed: 0.2445