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B6La_221

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB6La
Crystal Systemcubic
Input SG221
Solved SG221
R20.9984
Chi20.0222
Rwp/Wr3.8691
Statusaccepted
Valid Structures6
Candidates2
Total Time1m 09.8s
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Search Details

Phase 1 SGs27
Phase 2 Pairs1
Refined Structures6
Refine Failures0
Good fit found for spg=221, but skipping early stop because only 6 structures have been explored
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================================================================================
Run started: 2026-05-11 10:21:08
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/B6La_221.csv
================================================================================
Per-system run log: 0510/logs/RunLog_B6La_221.log

Using deterministic pipeline execution.
Phase 1 — rank  1/27: spg=221 | Found 2 cell(s): vol=71.7–202.9 Å³
Phase 1 — rank  2/27: spg=215 | Found 2 cell(s): vol=71.7–202.9 Å³
Phase 1 — rank  3/27: spg=207 | Found 2 cell(s): vol=71.7–202.9 Å³
Phase 1 — rank  4/27: spg=200 | Found 2 cell(s): vol=71.7–202.9 Å³
Phase 1 — rank  5/27: spg=195 | Found 2 cell(s): vol=71.7–202.9 Å³
Phase 1 — rank  6/27: spg=229 | Found 2 cell(s): vol=202.9–574.0 Å³
Phase 1 — rank  7/27: spg=217 | Found 2 cell(s): vol=202.9–574.0 Å³
Phase 1 — rank  8/27: spg=211 | Found 2 cell(s): vol=202.9–574.0 Å³
Phase 1 — rank  9/27: spg=204 | Found 2 cell(s): vol=202.9–574.0 Å³
Phase 1 — rank 10/27: spg=199 | Found 2 cell(s): vol=202.9–574.0 Å³
Phase 1 — rank 11/27: spg=197 | Found 2 cell(s): vol=202.9–574.0 Å³
Phase 1 — rank 12/27: spg=226 | Found 1 cell(s): vol=574.0 Å³
Phase 1 — rank 13/27: spg=225 | Found 1 cell(s): vol=574.0 Å³
Phase 1 — rank 14/27: spg=219 | Found 1 cell(s): vol=574.0 Å³
Phase 1 — rank 15/27: spg=216 | Found 1 cell(s): vol=574.0 Å³
Phase 1 — rank 16/27: spg=209 | Found 1 cell(s): vol=574.0 Å³
Phase 1 — rank 17/27: spg=202 | Found 1 cell(s): vol=574.0 Å³
Phase 1 — rank 18/27: spg=196 | Found 1 cell(s): vol=574.0 Å³
Phase 1 — rank 19/27: spg=206 | Found 1 cell(s): vol=574.0 Å³
Phase 1 — rank 20/27: spg=224 | Found 1 cell(s): vol=202.9 Å³
Phase 1 — rank 21/27: spg=223 | Found 1 cell(s): vol=202.9 Å³
Phase 1 — rank 22/27: spg=222 | Found 1 cell(s): vol=202.9 Å³
Phase 1 — rank 23/27: spg=218 | Found 1 cell(s): vol=202.9 Å³
Phase 1 — rank 24/27: spg=208 | Found 1 cell(s): vol=202.9 Å³
Phase 1 — rank 25/27: spg=201 | Found 1 cell(s): vol=202.9 Å³
Phase 1 — rank 26/27: spg=198 | Found 1 cell(s): vol=202.9 Å³
Phase 1 — rank 27/27: spg=205 | No candidate cells found.
Phase 2: ranked 1 (cell, SPG) pair(s) from 27 seed SPG candidates. Volume range: 71.7–71.7 Å³ | Total candidates: 2
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     221   71.7        0.0001   8         0        0.023        4.155


[Pair 1/1] vol=71.7 Å³, spg=221, dims=   4.155: 2 WP choices.
WP #1: spg=221, count=2, dof=1, n_wps=2, wyckoff=[['6e'], ['1b']]
ID  1-3: *  7   2  221 Pm-3m          4.72 6e 1b ,  vol=71.7 Å³ 0.965, -6.988, 0.004, 0.093  3.869,  0.998,  0.022, -0.1, 8.3s [best-energy-ok]
ID  2-4: *  7   2  221 Pm-3m          4.72 6e 1b ,  vol=71.7 Å³ 0.965, -6.988, 0.004, 0.093  3.869,  0.998,  0.022, -0.1, 1.7s
Metrics: Wr=3.8691, R2=0.9984, Chi2=0.0222, score=-0.0544, accepted=True, E=-6.9883, dE=0.0000

Final refinement results: Wr=3.8691, R2=0.9984, Chi2=0.0222
Best structure saved to 0510/cifs/Match_B6La_221.cif
Accepted solution: spg=221, Wr=3.8691, R2=0.9984, Chi2=0.0222, score=-0.0544, E=-6.9883, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 2 structures have been explored 
WP #2: spg=221, count=3, dof=1, n_wps=2, wyckoff=[['6e'], ['1a']]
Accepted solution: spg=221, Wr=3.8691, R2=0.9984, Chi2=0.0222, score=-0.0544, E=-6.9883, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 2 structures have been explored 

[Pair 1/1] vol=71.7 Å³, spg=221, dims=   4.155: 2 WP choices.
WP #1: spg=221, count=2, dof=1, n_wps=2, wyckoff=[['6e'], ['1b']]
ID  3-3: *  7   2  221 Pm-3m          4.72 6e 1b ,  vol=71.7 Å³ 0.965, -6.988, 0.004, 0.093  3.869,  0.998,  0.022, -0.1, 1.6s [best-energy-ok]
ID  4-4: *  7   2  221 Pm-3m          4.72 6e 1b ,  vol=71.7 Å³ 0.965, -6.988, 0.004, 0.093  3.869,  0.998,  0.022, -0.1, 1.6s
Metrics: Wr=3.8691, R2=0.9984, Chi2=0.0222, score=-0.0544, accepted=True, E=-6.9883, dE=0.0000

Final refinement results: Wr=3.8691, R2=0.9984, Chi2=0.0222
Best structure saved to 0510/cifs/Match_B6La_221.cif
Accepted solution: spg=221, Wr=3.8691, R2=0.9984, Chi2=0.0222, score=-0.0544, E=-6.9883, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 4 structures have been explored 
WP #2: spg=221, count=3, dof=1, n_wps=2, wyckoff=[['6e'], ['1a']]
Accepted solution: spg=221, Wr=3.8691, R2=0.9984, Chi2=0.0222, score=-0.0544, E=-6.9883, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 4 structures have been explored 

[Pair 1/1] vol=71.7 Å³, spg=221, dims=   4.155: 2 WP choices.
WP #1: spg=221, count=2, dof=1, n_wps=2, wyckoff=[['6e'], ['1b']]
ID  5-3: *  7   2  221 Pm-3m          4.72 6e 1b ,  vol=71.7 Å³ 0.965, -6.988, 0.004, 0.093  3.869,  0.998,  0.022, -0.1, 1.6s [best-energy-ok]
ID  6-4: *  7   2  221 Pm-3m          4.72 6e 1b ,  vol=71.7 Å³ 0.965, -6.988, 0.004, 0.093  3.869,  0.998,  0.022, -0.1, 1.6s
Metrics: Wr=3.8691, R2=0.9984, Chi2=0.0222, score=-0.0544, accepted=True, E=-6.9883, dE=0.0000

Final refinement results: Wr=3.8691, R2=0.9984, Chi2=0.0222
Best structure saved to 0510/cifs/Match_B6La_221.cif
Accepted solution: spg=221, Wr=3.8691, R2=0.9984, Chi2=0.0222, score=-0.0544, E=-6.9883, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 6 structures have been explored 
WP #2: spg=221, count=3, dof=1, n_wps=2, wyckoff=[['6e'], ['1a']]
Accepted solution: spg=221, Wr=3.8691, R2=0.9984, Chi2=0.0222, score=-0.0544, E=-6.9883, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 6 structures have been explored 
Timing breakdown:
  1) SPG + cell inference: 0m 08.8s
  2) Structure inference: 1m 01.0s
  Total: 1m 09.8s
Best solution: spg=221, Wr=3.8691, R2=0.9984, Chi2=0.0222, score=-0.0544, E=-6.9883, dE=0.0000, 
Return best result in spg=221.
Best inferred-SG score observed: -0.0544