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BaO7U2_141

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBaO7U2
Crystal Systemtetragonal
Input SG141
Solved SG141
R20.999
Chi20.0219
Rwp/Wr3.0627
Statusaccepted
Valid Structures10
Candidates13
Total Time5m 58.3s
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Search Details

Phase 1 SGs110
Phase 2 Pairs13
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 62/110: spg=69 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 63/110: spg=68 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 64/110: spg=67 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 65/110: spg=66 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 66/110: spg=65 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 67/110: spg=64 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 68/110: spg=63 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 69/110: spg=62 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 70/110: spg=61 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 71/110: spg=60 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 72/110: spg=59 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 73/110: spg=58 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 74/110: spg=57 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 75/110: spg=56 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 76/110: spg=55 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 77/110: spg=54 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 78/110: spg=53 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 79/110: spg=52 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 80/110: spg=51 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 81/110: spg=50 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 82/110: spg=49 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 83/110: spg=48 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 84/110: spg=47 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 85/110: spg=43 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 86/110: spg=42 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 87/110: spg=41 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 88/110: spg=40 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 89/110: spg=39 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 90/110: spg=38 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 91/110: spg=37 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 92/110: spg=36 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 93/110: spg=35 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 94/110: spg=34 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 95/110: spg=33 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 96/110: spg=32 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 97/110: spg=31 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 98/110: spg=30 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 99/110: spg=29 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 100/110: spg=28 | Found 3 cell(s): vol=1271.8 Å³
Phase 1 — rank 101/110: spg=27 | Found 2 cell(s): vol=1271.8 Å³
Phase 1 — rank 102/110: spg=26 | Found 2 cell(s): vol=1271.8 Å³
Phase 1 — rank 103/110: spg=25 | Found 2 cell(s): vol=1271.8 Å³
Phase 1 — rank 104/110: spg=22 | Found 1 cell(s): vol=1271.8 Å³
Phase 1 — rank 105/110: spg=21 | Found 1 cell(s): vol=1271.8 Å³
Phase 1 — rank 106/110: spg=20 | Found 2 cell(s): vol=1271.8 Å³
Phase 1 — rank 107/110: spg=19 | Found 1 cell(s): vol=1271.8 Å³
Phase 1 — rank 108/110: spg=18 | Found 2 cell(s): vol=1271.8 Å³
Phase 1 — rank 109/110: spg=17 | Found 2 cell(s): vol=1271.8 Å³
Phase 1 — rank 110/110: spg=16 | Found 1 cell(s): vol=1271.8 Å³
Phase 2: ranked 13 (cell, SPG) pair(s) from 110 seed SPG candidates. Volume range: 636.1–1272.2 Å³ | Total candidates: 13
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     141   636.1       0.0004   19        4        0.018        7.204    12.255
2     1     122   636.1       0.0004   40        4        0.026        7.204    12.255
3     1     109   636.1       0.0004   98        4        0.040        7.204    12.255
4     1     43    1271.8      0.0002   148       2        0.043       10.191    12.250    10.187
5     1     43    1271.8      0.0002   148       2        0.043       12.250    10.191    10.187
6     1     43    1271.8      0.0002   152       2        0.043       10.191    10.187    12.250
7     1     128   636.1       0.0004   71        8        0.046        7.204    12.255
8     1     42    1271.8      0.0002   188       2        0.048       12.250    10.191    10.187
9     1     42    1271.8      0.0002   190       2        0.048       10.191    12.250    10.187
10    1     42    1271.8      0.0002   198       2        0.049       10.191    10.187    12.250
11    1     86    636.1       0.0004   116       21       0.092        7.204    12.255
12    1     92    636.1       0.0004   118       21       0.093        7.204    12.255
13    1     137   1272.2      0.0004   255       28       0.236        7.206    24.503


[Pair 1/13] vol=636.1 Å³, spg=141, dims=   7.204    12.255: 1 WP choices.
WP #1: spg=141, count=2, dof=2, n_wps=5, wyckoff=[['4b'], ['16f', '8e', '4a'], ['8c']]
ID  1-6: * 40   4  141 I41/amd        7.57 4b 16f 8e 4a 8c ,  vol=636.1 Å³ 0.993, -9.064, 0.006, 0.178  3.065,  0.999,  0.022, 0.3, 9.1s [best-energy-ok]
ID  2-8: * 40   4  141 I41/amd        7.57 4b 16f 8e 4a 8c ,  vol=636.1 Å³ 0.993, -9.064, 0.001, 0.080  3.063,  0.999,  0.022, 0.3, 2.4s [best-energy-ok]
ID  3-15: * 40   4  141 I41/amd        7.57 4b 16f 8e 4a 8c ,  vol=636.1 Å³ 0.993, -9.064, 0.006, 0.178  3.065,  0.999,  0.022, 0.3, 2.4s
ID  4-19: * 40   4  141 I41/amd        7.57 4b 16f 8e 4a 8c ,  vol=636.1 Å³ 0.993, -9.064, 0.001, 0.080  3.063,  0.999,  0.022, 0.3, 2.3s
Metrics: Wr=3.0627, R2=0.9990, Chi2=0.0219, score=0.2691, accepted=True, E=-9.0639, dE=0.0000

Final refinement results: Wr=3.0627, R2=0.9990, Chi2=0.0219
Best structure saved to 0510/cifs/Match_BaO7U2_141.cif
Accepted solution: spg=141, Wr=3.0627, R2=0.9990, Chi2=0.0219, score=0.2691, E=-9.0639, dE=0.0000, 
Good fit found for spg=141, but skipping early stop because only 4 structures have been explored 

[Pair 2/13] vol=636.1 Å³, spg=122, dims=   7.204    12.255: 1 WP choices.
WP #1: spg=122, count=1, dof=5, n_wps=5, wyckoff=[['4a'], ['16e', '8d', '4b'], ['8d']]
ID  5-2: * 40   7  122 I-42d          7.57 4a 16e 8d 4b 8d ,  vol=636.1 Å³ 0.909, -8.636, 0.041, 0.082 56.827,  0.666,  7.539, -23.2, 1.5s
ID  6-3: * 40   7  122 I-42d          7.57 4a 16e 8d 4b 8d ,  vol=636.1 Å³ 0.931, -8.470, 0.018, 0.046 51.769,  0.723,  6.257, -20.9, 1.5s
ID  7-6: * 40   7  122 I-42d          7.57 4a 16e 8d 4b 8d ,  vol=636.1 Å³ 0.925, -8.469, 0.016, 0.056 53.984,  0.698,  6.803, -21.9, 1.5s
ID  8-9: * 40   7  122 I-42d          7.57 4a 16e 8d 4b 8d ,  vol=636.1 Å³ 0.929, -8.470, 0.016, 0.080 52.446,  0.715,  6.421, -21.2, 1.7s
ID  9-11: * 40   7  122 I-42d          7.57 4a 16e 8d 4b 8d ,  vol=636.1 Å³ 0.931, -8.470, 0.021, 0.094 51.767,  0.723,  6.256, -20.9, 1.6s
ID 10-16: * 40   7  122 I-42d          7.57 4a 16e 8d 4b 8d ,  vol=636.1 Å³ 0.985, -8.758, 0.033, 0.078 18.097,  0.966,  0.765, -5.9, 3.3s
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Accepted solution found and structure budget reached (10/10); stopping search.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 1m 10.8s
  2) Structure inference: 4m 47.5s
  Total: 5m 58.3s
Best solution: spg=141, Wr=3.0627, R2=0.9990, Chi2=0.0219, score=0.2691, E=-9.0639, dE=0.0000, 
Return best result in spg=141.
Best inferred-SG score observed: 0.2691