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Ba5Bi3O11_38

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBa5Bi3O11
Crystal Systemorthorhombic
Input SG38
Solved SG38
R20.9989
Chi20.0134
Rwp/Wr3.3119
Statusaccepted
Valid Structures16
Candidates4
Total Time37m 21.9s
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Search Details

Phase 1 SGs135
Phase 2 Pairs4
Refined Structures16
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 80/135: spg=55 | Found 60 cell(s): vol=665.8–1485.0 Å³
Phase 1 — rank 81/135: spg=32 | Found 60 cell(s): vol=665.8–1485.0 Å³
Phase 1 — rank 82/135: spg=62 | Found 48 cell(s): vol=729.6–1485.0 Å³
Phase 1 — rank 83/135: spg=33 | Found 48 cell(s): vol=729.6–1485.0 Å³
Phase 1 — rank 84/135: spg=57 | Found 40 cell(s): vol=729.6–1474.7 Å³
Phase 1 — rank 85/135: spg=29 | Found 40 cell(s): vol=729.6–1474.7 Å³
Phase 1 — rank 86/135: spg=52 | Found 44 cell(s): vol=729.6–1485.0 Å³
Phase 1 — rank 87/135: spg=39 | Found 14 cell(s): vol=729.6–1474.7 Å³
Phase 1 — rank 88/135: spg=40 | Found 16 cell(s): vol=729.6–1485.0 Å³
Phase 1 — rank 89/135: spg=67 | Found 14 cell(s): vol=729.7–1474.7 Å³
Phase 1 — rank 90/135: spg=63 | Found 13 cell(s): vol=729.7–1474.7 Å³
Phase 1 — rank 91/135: spg=36 | Found 13 cell(s): vol=729.7–1474.7 Å³
Phase 1 — rank 92/135: spg=74 | Found 19 cell(s): vol=984.1–1459.4 Å³
Phase 1 — rank 93/135: spg=46 | Found 19 cell(s): vol=984.1–1459.4 Å³
Phase 1 — rank 94/135: spg=19 | Found 25 cell(s): vol=729.6–1485.0 Å³
Phase 1 — rank 95/135: spg=53 | Found 65 cell(s): vol=617.1–1485.0 Å³
Phase 1 — rank 96/135: spg=30 | Found 65 cell(s): vol=617.1–1485.0 Å³
Phase 1 — rank 97/135: spg=58 | Found 61 cell(s): vol=729.6–1459.6 Å³
Phase 1 — rank 98/135: spg=34 | Found 61 cell(s): vol=729.6–1459.6 Å³
Phase 1 — rank 99/135: spg=47 | Found 202 cell(s): vol=306.8–1485.0 Å³
Phase 1 — rank 100/135: spg=25 | Found 104 cell(s): vol=306.8–1485.0 Å³
Phase 1 — rank 101/135: spg=16 | Found 37 cell(s): vol=306.8–1485.0 Å³
Phase 1 — rank 102/135: spg=17 | Found 90 cell(s): vol=306.8–1485.0 Å³
Phase 1 — rank 103/135: spg=18 | Found 80 cell(s): vol=617.1–1485.0 Å³
Phase 1 — rank 104/135: spg=59 | Found 111 cell(s): vol=617.1–1485.0 Å³
Phase 1 — rank 105/135: spg=31 | Found 111 cell(s): vol=617.1–1485.0 Å³
Phase 1 — rank 106/135: spg=51 | Found 96 cell(s): vol=306.8–1485.0 Å³
Phase 1 — rank 107/135: spg=28 | Found 96 cell(s): vol=306.8–1485.0 Å³
Phase 1 — rank 108/135: spg=26 | Found 77 cell(s): vol=306.8–1485.0 Å³
Phase 1 — rank 109/135: spg=50 | Found 49 cell(s): vol=665.8–1485.0 Å³
Phase 1 — rank 110/135: spg=38 | Found 37 cell(s): vol=665.8–1485.0 Å³
Phase 1 — rank 111/135: spg=65 | Found 33 cell(s): vol=665.8–1475.0 Å³
Phase 1 — rank 112/135: spg=35 | Found 33 cell(s): vol=665.8–1475.0 Å³
Phase 1 — rank 113/135: spg=21 | Found 19 cell(s): vol=665.8–1475.0 Å³
Phase 1 — rank 114/135: spg=20 | Found 12 cell(s): vol=729.7–1474.7 Å³
Phase 1 — rank 115/135: spg=49 | Found 41 cell(s): vol=617.1–1474.7 Å³
Phase 1 — rank 116/135: spg=27 | Found 22 cell(s): vol=617.1–1474.7 Å³
Phase 1 — rank 117/135: spg=56 | Found 34 cell(s): vol=729.6–1485.0 Å³
Phase 1 — rank 118/135: spg=48 | Found 45 cell(s): vol=984.1–1485.0 Å³
Phase 1 — rank 119/135: spg=71 | Found 33 cell(s): vol=984.1–1459.4 Å³
Phase 1 — rank 120/135: spg=44 | Found 33 cell(s): vol=984.1–1459.4 Å³
Phase 1 — rank 121/135: spg=24 | Found 6 cell(s): vol=984.1–1459.4 Å³
Phase 1 — rank 122/135: spg=23 | Found 6 cell(s): vol=984.1–1459.4 Å³
Phase 1 — rank 123/135: spg=15 | Found 14 cell(s): vol=453.0–1361.5 Å³
Phase 1 — rank 124/135: spg=9 | Found 14 cell(s): vol=453.0–1361.5 Å³
Phase 1 — rank 125/135: spg=12 | Found 25 cell(s): vol=330.0–1361.5 Å³
Phase 1 — rank 126/135: spg=8 | Found 25 cell(s): vol=330.0–1361.5 Å³
Phase 1 — rank 127/135: spg=5 | Found 25 cell(s): vol=330.0–1361.5 Å³
Phase 1 — rank 128/135: spg=14 | Found 13 cell(s): vol=213.4–1202.0 Å³
Phase 1 — rank 129/135: spg=13 | Found 17 cell(s): vol=213.4–1202.0 Å³
Phase 1 — rank 130/135: spg=7 | Found 17 cell(s): vol=213.4–1202.0 Å³
Phase 1 — rank 131/135: spg=10 | Found 14 cell(s): vol=213.4–1202.0 Å³
Phase 1 — rank 132/135: spg=6 | Found 14 cell(s): vol=213.4–1202.0 Å³
Phase 1 — rank 133/135: spg=3 | Found 14 cell(s): vol=213.4–1202.0 Å³
Phase 1 — rank 134/135: spg=11 | Found 11 cell(s): vol=213.4–1202.0 Å³
Phase 1 — rank 135/135: spg=4 | Found 11 cell(s): vol=213.4–1202.0 Å³
Phase 2: ranked 4 (cell, SPG) pair(s) from 135 seed SPG candidates. Volume range: 665.8–854.3 Å³ | Total candidates: 4
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     38    729.6       0.0002   147       20       0.036        9.236     8.888     8.888
2     1     38    854.3       0.0094   183       19       0.199        4.444    17.782    10.810
3     1     38    854.3       0.0094   246       19       0.231        4.444    10.810    17.782
4     1     38    665.8       0.0506   135       18       0.288       15.592     6.654     6.417


[Pair 1/4] vol=729.6 Å³, spg=38, dims=   9.236     8.888     8.888: 1 WP choices.
WP #1: spg=38, count=1, dof=18, n_wps=12, wyckoff=[['8f', '2b'], ['2b', '2a', '2a'], ['4e', '4d', '4c', '4c', '2b', '2a', '2a']]
ID  1-1: * 38  21   38 Amm2           6.78 8f 2b 2b 2a 2a 4e 4d 4c 4c 2b 2a 2a ,  vol=729.6 Å³ 0.951, -5.678, 0.029, 0.090  4.122,  0.998,  0.021, -0.2, 12.3s [best-energy-ok]
ID  2-11: * 38  21   38 Amm2           6.78 8f 2b 2b 2a 2a 4e 4d 4c 4c 2b 2a 2a ,  vol=729.6 Å³ 0.969, -5.656, 0.014, 0.094  3.326,  0.999,  0.013, 0.2, 4.3s [best-energy-ok]
ID  3-40: * 38  21   38 Amm2           6.78 8f 2b 2b 2a 2a 4e 4d 4c 4c 2b 2a 2a ,  vol=729.6 Å³ 0.955, -5.704, 0.005, 0.083  3.478,  0.999,  0.015, 0.1, 4.9s
ID  4-67: * 38  21   38 Amm2           6.78 8f 2b 2b 2a 2a 4e 4d 4c 4c 2b 2a 2a ,  vol=729.6 Å³ 0.936, -5.703, 0.008, 0.094  3.623,  0.999,  0.016, 0.0, 4.4s
ID  5-81: * 38  21   38 Amm2           6.78 8f 2b 2b 2a 2a 4e 4d 4c 4c 2b 2a 2a ,  vol=729.6 Å³ 0.963, -5.657, 0.030, 0.093  3.738,  0.999,  0.017, -0.0, 4.6s
ID  6-83: * 38  21   38 Amm2           6.78 8f 2b 2b 2a 2a 4e 4d 4c 4c 2b 2a 2a ,  vol=729.6 Å³ 0.982, -5.612, 0.021, 0.097  3.325,  0.999,  0.013, 0.2, 5.4s [best-energy-ok]
ID  7-104: * 38  21   38 Amm2           6.78 8f 2b 2b 2a 2a 4e 4d 4c 4c 2b 2a 2a ,  vol=729.6 Å³ 0.935, -5.704, 0.007, 0.092  4.220,  0.998,  0.022, -0.2, 5.0s
ID  8-109: * 38  21   38 Amm2           6.78 8f 2b 2b 2a 2a 4e 4d 4c 4c 2b 2a 2a ,  vol=729.6 Å³ 0.943, -5.230, 0.042, 0.050  3.594,  0.999,  0.016, 0.1, 6.2s
ID  9-135: * 38  21   38 Amm2           6.78 8f 2b 2b 2a 2a 4e 4d 4c 4c 2b 2a 2a ,  vol=729.6 Å³ 0.981, -5.619, 0.025, 0.048  3.327,  0.999,  0.013, 0.2, 6.1s
ID 10-180: * 38  21   38 Amm2           6.78 8f 2b 2b 2a 2a 4e 4d 4c 4c 2b 2a 2a ,  vol=729.6 Å³ 0.895, -5.647, 0.026, 0.051  5.381,  0.997,  0.035, -0.7, 6.3s
ID 11-184: * 38  21   38 Amm2           6.78 8f 2b 2b 2a 2a 4e 4d 4c 4c 2b 2a 2a ,  vol=729.6 Å³ 0.992, -5.910, 0.002, 0.095  3.312,  0.999,  0.013, 0.2, 4.4s [best-energy-ok]
ID 12-204: * 38  21   38 Amm2           6.78 8f 2b 2b 2a 2a 4e 4d 4c 4c 2b 2a 2a ,  vol=729.6 Å³ 0.860, -5.237, 0.031, 0.071 58.298,  0.652,  4.144, -23.2, 3.1s
ID 13-280: * 38  21   38 Amm2           6.78 8f 2b 2b 2a 2a 4e 4d 4c 4c 2b 2a 2a ,  vol=729.6 Å³ 0.967, -5.719, 0.003, 0.082  3.349,  0.999,  0.014, 0.2, 4.2s
ID 14-301: * 38  21   38 Amm2           6.78 8f 2b 2b 2a 2a 4e 4d 4c 4c 2b 2a 2a ,  vol=729.6 Å³ 0.981, -5.655, 0.016, 0.080  3.318,  0.999,  0.013, 0.2, 5.5s
ID 15-328: * 38  21   38 Amm2           6.78 8f 2b 2b 2a 2a 4e 4d 4c 4c 2b 2a 2a ,  vol=729.6 Å³ 0.976, -5.656, 0.014, 0.076  3.325,  0.999,  0.013, 0.2, 4.9s
ID 16-365: * 38  21   38 Amm2           6.78 8f 2b 2b 2a 2a 4e 4d 4c 4c 2b 2a 2a ,  vol=729.6 Å³ 0.908, -5.669, 0.023, 0.100  3.841,  0.998,  0.018, -0.0, 5.7s
Metrics: Wr=3.3119, R2=0.9989, Chi2=0.0134, score=0.1709, accepted=True, E=-5.9096, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.3119, R2=0.9989, Chi2=0.0134
Best structure saved to 0510/cifs/Match_Ba5Bi3O11_38.cif
Accepted solution: spg=38, Wr=3.3119, R2=0.9989, Chi2=0.0134, score=0.1709, E=-5.9096, dE=0.0000, 
Good fit found early: spg=38, R2=0.9989, Chi2=0.0134, dE_global=0.0000. Stopping search after pair 1/4 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 11m 22.9s
  2) Structure inference: 25m 59.1s
  Total: 37m 21.9s
Best solution: spg=38, Wr=3.3119, R2=0.9989, Chi2=0.0134, score=0.1709, E=-5.9096, dE=0.0000, 
Return best result in spg=38.
Best inferred-SG score observed: 0.1709