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B12Hf_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB12Hf

Crystal Systemcubic

Input SG225

Solved SG225

R20.9987

Chi20.0276

Rwp/Wr3.5392

Statusaccepted

Valid Structures6

Candidates1

Total Time2m 21.4s

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Search Details

Phase 1 SGs15

Phase 2 Pairs1

Refined Structures6

Refine Failures0

Good fit found for spg=225, but skipping early stop because only 6 structures have been explored

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================================================================================
Run started: 2026-05-11 09:16:08
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/B12Hf_225.csv
================================================================================
Per-system run log: 0510/logs/RunLog_B12Hf_225.log

Using deterministic pipeline execution.
Phase 1 — rank  1/15: spg=225 | Found 1 cell(s): vol=402.8 Å³
Phase 1 — rank  2/15: spg=216 | Found 1 cell(s): vol=402.8 Å³
Phase 1 — rank  3/15: spg=209 | Found 1 cell(s): vol=402.8 Å³
Phase 1 — rank  4/15: spg=202 | Found 1 cell(s): vol=402.8 Å³
Phase 1 — rank  5/15: spg=196 | Found 1 cell(s): vol=402.8 Å³
Phase 1 — rank  6/15: spg=230 | Found 1 cell(s): vol=1139.3 Å³
Phase 1 — rank  7/15: spg=229 | Found 1 cell(s): vol=1139.3 Å³
Phase 1 — rank  8/15: spg=220 | Found 1 cell(s): vol=1139.3 Å³
Phase 1 — rank  9/15: spg=217 | Found 1 cell(s): vol=1139.3 Å³
Phase 1 — rank 10/15: spg=214 | Found 1 cell(s): vol=1139.3 Å³
Phase 1 — rank 11/15: spg=211 | Found 1 cell(s): vol=1139.3 Å³
Phase 1 — rank 12/15: spg=206 | Found 1 cell(s): vol=1139.3 Å³
Phase 1 — rank 13/15: spg=204 | Found 1 cell(s): vol=1139.3 Å³
Phase 1 — rank 14/15: spg=199 | Found 1 cell(s): vol=1139.3 Å³
Phase 1 — rank 15/15: spg=197 | Found 1 cell(s): vol=1139.3 Å³
Phase 2: ranked 1 (cell, SPG) pair(s) from 15 seed SPG candidates. Volume range: 402.8–402.8 Å³ | Total candidates: 1
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     225   402.8       0.0002   7         0        0.032        7.385


[Pair 1/1] vol=402.8 Å³, spg=225, dims=   7.385: 1 WP choices.
WP #1: spg=225, count=23, dof=1, n_wps=2, wyckoff=[['48i'], ['4a']]
ID  1-6: * 52   2  225 Fm-3m          5.08 48i 4a ,  vol=402.8 Å³ 0.978, -7.129, 0.002, 0.036  3.539,  0.999,  0.028, 0.1, 8.6s [best-energy-ok]
ID  2-7: * 52   2  225 Fm-3m          5.08 48i 4a ,  vol=402.8 Å³ 0.978, -7.129, 0.002, 0.036  3.539,  0.999,  0.028, 0.1, 1.6s
Metrics: Wr=3.5392, R2=0.9987, Chi2=0.0276, score=0.0768, accepted=True, E=-7.1285, dE=0.0000

Final refinement results: Wr=3.5392, R2=0.9987, Chi2=0.0276
Best structure saved to 0510/cifs/Match_B12Hf_225.cif
Accepted solution: spg=225, Wr=3.5392, R2=0.9987, Chi2=0.0276, score=0.0768, E=-7.1285, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 2 structures have been explored 

[Pair 1/1] vol=402.8 Å³, spg=225, dims=   7.385: 1 WP choices.
WP #1: spg=225, count=23, dof=1, n_wps=2, wyckoff=[['48i'], ['4a']]
ID  3-6: * 52   2  225 Fm-3m          5.08 48i 4a ,  vol=402.8 Å³ 0.978, -7.129, 0.002, 0.036  3.539,  0.999,  0.028, 0.1, 1.5s [best-energy-ok]
ID  4-7: * 52   2  225 Fm-3m          5.08 48i 4a ,  vol=402.8 Å³ 0.978, -7.129, 0.002, 0.036  3.539,  0.999,  0.028, 0.1, 1.8s
Metrics: Wr=3.5392, R2=0.9987, Chi2=0.0276, score=0.0768, accepted=True, E=-7.1285, dE=0.0000

Final refinement results: Wr=3.5392, R2=0.9987, Chi2=0.0276
Best structure saved to 0510/cifs/Match_B12Hf_225.cif
Accepted solution: spg=225, Wr=3.5392, R2=0.9987, Chi2=0.0276, score=0.0768, E=-7.1285, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 4 structures have been explored 

[Pair 1/1] vol=402.8 Å³, spg=225, dims=   7.385: 1 WP choices.
WP #1: spg=225, count=23, dof=1, n_wps=2, wyckoff=[['48i'], ['4a']]
ID  5-6: * 52   2  225 Fm-3m          5.08 48i 4a ,  vol=402.8 Å³ 0.978, -7.129, 0.002, 0.036  3.539,  0.999,  0.028, 0.1, 1.6s [best-energy-ok]
ID  6-7: * 52   2  225 Fm-3m          5.08 48i 4a ,  vol=402.8 Å³ 0.978, -7.129, 0.002, 0.036  3.539,  0.999,  0.028, 0.1, 1.7s
Metrics: Wr=3.5392, R2=0.9987, Chi2=0.0276, score=0.0768, accepted=True, E=-7.1285, dE=0.0000

Final refinement results: Wr=3.5392, R2=0.9987, Chi2=0.0276
Best structure saved to 0510/cifs/Match_B12Hf_225.cif
Accepted solution: spg=225, Wr=3.5392, R2=0.9987, Chi2=0.0276, score=0.0768, E=-7.1285, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 6 structures have been explored 
Timing breakdown:
  1) SPG + cell inference: 0m 03.0s
  2) Structure inference: 2m 18.3s
  Total: 2m 21.4s
Best solution: spg=225, Wr=3.5392, R2=0.9987, Chi2=0.0276, score=0.0768, E=-7.1285, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: 0.0768