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Pr3S4_220

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaPr3S4

Crystal Systemcubic

Input SG220

Solved SG220

R20.998

Chi20.0368

Rwp/Wr4.4257

Statusaccepted

Valid Structures10

Candidates1

Total Time2m 10.8s

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Search Details

Phase 1 SGs8

Phase 2 Pairs1

Refined Structures10

Refine Failures0

Good fit found early: spg=220, R2=0.9980, Chi2=0.0368, dE_global=0.0000. Stopping search after pair 1/1 and 1 WP candidate(s).

Log Preview

================================================================================
Run started: 2026-05-11 22:51:41
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/Pr3S4_220.csv
================================================================================
Per-system run log: 0510/logs/RunLog_Pr3S4_220.log

Using deterministic pipeline execution.
Phase 1 — rank  1/8: spg=229 | Found 1 cell(s): vol=647.3 Å³
Phase 1 — rank  2/8: spg=220 | Found 1 cell(s): vol=647.3 Å³
Phase 1 — rank  3/8: spg=217 | Found 1 cell(s): vol=647.3 Å³
Phase 1 — rank  4/8: spg=214 | Found 1 cell(s): vol=647.3 Å³
Phase 1 — rank  5/8: spg=211 | Found 1 cell(s): vol=647.3 Å³
Phase 1 — rank  6/8: spg=204 | Found 1 cell(s): vol=647.3 Å³
Phase 1 — rank  7/8: spg=199 | Found 1 cell(s): vol=647.3 Å³
Phase 1 — rank  8/8: spg=197 | Found 1 cell(s): vol=647.3 Å³
Phase 2: ranked 1 (cell, SPG) pair(s) from 8 seed SPG candidates. Volume range: 647.3–647.3 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     220   647.3       0.0001   8         4        0.023        8.650


[Pair 1/1] vol=647.3 Å³, spg=220, dims=   8.650: 1 WP choices.
WP #1: spg=220, count=20, dof=1, n_wps=2, wyckoff=[['12b'], ['16c']]
ID  1-5: * 28   2  220 I-43d          5.65 12b 16c ,  vol=647.3 Å³ 0.986, -6.446, 0.007, 0.287  4.426,  0.998,  0.037, -0.3, 10.7s [best-energy-ok]
ID  2-6: * 28   2  220 I-43d          5.65 12b 16c ,  vol=647.3 Å³ 0.986, -6.446, 0.007, 0.287  4.426,  0.998,  0.037, -0.3, 2.1s
ID  3-7: * 28   2  220 I-43d          5.65 12b 16c ,  vol=647.3 Å³ 0.986, -6.446, 0.007, 0.287  4.426,  0.998,  0.037, -0.3, 2.6s
ID  4-8: * 28   2  220 I-43d          5.65 12b 16c ,  vol=647.3 Å³ 0.986, -6.446, 0.007, 0.287  4.426,  0.998,  0.037, -0.3, 2.0s
Metrics: Wr=4.4257, R2=0.9980, Chi2=0.0368, score=-0.2806, accepted=True, E=-6.4458, dE=0.0000

Final refinement results: Wr=4.4257, R2=0.9980, Chi2=0.0368
Best structure saved to 0510/cifs/Match_Pr3S4_220.cif
Accepted solution: spg=220, Wr=4.4257, R2=0.9980, Chi2=0.0368, score=-0.2806, E=-6.4458, dE=0.0000, 
Good fit found for spg=220, but skipping early stop because only 4 structures have been explored 

[Pair 1/1] vol=647.3 Å³, spg=220, dims=   8.650: 1 WP choices.
WP #1: spg=220, count=20, dof=1, n_wps=2, wyckoff=[['12b'], ['16c']]
ID  5-5: * 28   2  220 I-43d          5.65 12b 16c ,  vol=647.3 Å³ 0.986, -6.446, 0.007, 0.287  4.426,  0.998,  0.037, -0.3, 1.9s [best-energy-ok]
ID  6-6: * 28   2  220 I-43d          5.65 12b 16c ,  vol=647.3 Å³ 0.986, -6.446, 0.007, 0.287  4.426,  0.998,  0.037, -0.3, 2.3s
ID  7-7: * 28   2  220 I-43d          5.65 12b 16c ,  vol=647.3 Å³ 0.986, -6.446, 0.007, 0.287  4.426,  0.998,  0.037, -0.3, 2.3s
ID  8-8: * 28   2  220 I-43d          5.65 12b 16c ,  vol=647.3 Å³ 0.986, -6.446, 0.007, 0.287  4.426,  0.998,  0.037, -0.3, 2.3s
Metrics: Wr=4.4257, R2=0.9980, Chi2=0.0368, score=-0.2806, accepted=True, E=-6.4458, dE=0.0000

Final refinement results: Wr=4.4257, R2=0.9980, Chi2=0.0368
Best structure saved to 0510/cifs/Match_Pr3S4_220.cif
Accepted solution: spg=220, Wr=4.4257, R2=0.9980, Chi2=0.0368, score=-0.2806, E=-6.4458, dE=0.0000, 
Good fit found for spg=220, but skipping early stop because only 8 structures have been explored 

[Pair 1/1] vol=647.3 Å³, spg=220, dims=   8.650: 1 WP choices.
WP #1: spg=220, count=20, dof=1, n_wps=2, wyckoff=[['12b'], ['16c']]
ID  9-5: * 28   2  220 I-43d          5.65 12b 16c ,  vol=647.3 Å³ 0.986, -6.446, 0.007, 0.287  4.426,  0.998,  0.037, -0.3, 2.3s [best-energy-ok]
ID 10-6: * 28   2  220 I-43d          5.65 12b 16c ,  vol=647.3 Å³ 0.986, -6.446, 0.007, 0.287  4.426,  0.998,  0.037, -0.3, 2.2s
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Metrics: Wr=4.4257, R2=0.9980, Chi2=0.0368, score=-0.2806, accepted=True, E=-6.4458, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=4.4257, R2=0.9980, Chi2=0.0368
Best structure saved to 0510/cifs/Match_Pr3S4_220.cif
Accepted solution: spg=220, Wr=4.4257, R2=0.9980, Chi2=0.0368, score=-0.2806, E=-6.4458, dE=0.0000, 
Good fit found early: spg=220, R2=0.9980, Chi2=0.0368, dE_global=0.0000. Stopping search after pair 1/1 and 1 WP candidate(s).
Timing breakdown:
  1) SPG + cell inference: 0m 02.2s
  2) Structure inference: 2m 08.6s
  Total: 2m 10.8s
Best solution: spg=220, Wr=4.4257, R2=0.9980, Chi2=0.0368, score=-0.2806, E=-6.4458, dE=0.0000, 
Return best result in spg=220.
Best inferred-SG score observed: -0.2806