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Ca3Ir4Si4_217

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCa3Ir4Si4

Crystal Systemcubic

Input SG217

Solved SG217

R20.9992

Chi20.0181

Rwp/Wr2.8362

Statusaccepted

Valid Structures16

Candidates1

Total Time17m 59.6s

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Search Details

Phase 1 SGs7

Phase 2 Pairs1

Refined Structures16

Refine Failures0

Reached maximum structure limit and Stop further generation.

Log Preview

================================================================================
Run started: 2026-05-11 12:40:35
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/Ca3Ir4Si4_217.csv
================================================================================
Per-system run log: 0510/logs/RunLog_Ca3Ir4Si4_217.log

Using deterministic pipeline execution.
Phase 1 — rank  1/7: spg=214 | Found 1 cell(s): vol=418.4 Å³
Phase 1 — rank  2/7: spg=229 | Found 1 cell(s): vol=418.4 Å³
Phase 1 — rank  3/7: spg=217 | Found 1 cell(s): vol=418.4 Å³
Phase 1 — rank  4/7: spg=211 | Found 1 cell(s): vol=418.4 Å³
Phase 1 — rank  5/7: spg=204 | Found 1 cell(s): vol=418.4 Å³
Phase 1 — rank  6/7: spg=199 | Found 1 cell(s): vol=418.4 Å³
Phase 1 — rank  7/7: spg=197 | Found 1 cell(s): vol=418.4 Å³
Phase 2: ranked 1 (cell, SPG) pair(s) from 7 seed SPG candidates. Volume range: 418.4–418.4 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     217   418.4       0.0002   14        1        0.034        7.479


[Pair 1/1] vol=418.4 Å³, spg=217, dims=   7.479: 1 WP choices.
WP #1: spg=217, count=15, dof=2, n_wps=3, wyckoff=[['6b'], ['8c'], ['8c']]
ID  1-1: * 22   3  217 I-43m          7.95 6b 8c 8c ,  vol=418.4 Å³ 0.983, -6.614, 0.003, 0.040  2.987,  0.999,  0.020, 0.3, 9.8s [best-energy-ok]
ID  2-3: * 22   3  217 I-43m          7.95 6b 8c 8c ,  vol=418.4 Å³ 0.789, -6.570, 0.005, 0.170 59.583,  0.637,  7.983, -24.5, 1.6s
ID  3-4: * 22   3  217 I-43m          7.95 6b 8c 8c ,  vol=418.4 Å³ 0.785, -6.571, 0.003, 0.041 60.654,  0.624,  8.272, -25.0, 1.6s
ID  4-5: * 22   3  217 I-43m          7.95 6b 8c 8c ,  vol=418.4 Å³ 0.983, -6.614, 0.003, 0.040  2.836,  0.999,  0.018, 0.4, 2.8s [best-energy-ok]
ID  5-8: * 22   3  217 I-43m          7.95 6b 8c 8c ,  vol=418.4 Å³ 0.789, -6.570, 0.005, 0.170 60.412,  0.627,  8.206, -24.9, 1.8s
ID  6-9: * 22   3  217 I-43m          7.95 6b 8c 8c ,  vol=418.4 Å³ 0.985, -6.615, 0.003, 0.024  2.844,  0.999,  0.018, 0.4, 2.2s
ID  7-11: * 22   3  217 I-43m          7.95 6b 8c 8c ,  vol=418.4 Å³ 0.985, -6.615, 0.003, 0.028  2.984,  0.999,  0.020, 0.3, 2.5s
ID  8-12: * 22   3  217 I-43m          7.95 6b 8c 8c ,  vol=418.4 Å³ 0.791, -6.571, 0.004, 0.061 59.320,  0.640,  7.912, -24.4, 1.3s
ID  9-14: * 22   3  217 I-43m          7.95 6b 8c 8c ,  vol=418.4 Å³ 0.956, -6.583, 0.009, 0.243  3.170,  0.999,  0.023, 0.2, 3.1s
ID 10-15: * 22   3  217 I-43m          7.95 6b 8c 8c ,  vol=418.4 Å³ 0.795, -6.570, 0.005, 0.056 59.938,  0.633,  8.078, -24.6, 1.6s
ID 11-17: * 22   3  217 I-43m          7.95 6b 8c 8c ,  vol=418.4 Å³ 0.985, -6.615, 0.003, 0.024  2.984,  0.999,  0.020, 0.3, 3.0s
ID 12-26: * 22   3  217 I-43m          7.95 6b 8c 8c ,  vol=418.4 Å³ 0.985, -6.615, 0.003, 0.049  2.843,  0.999,  0.018, 0.4, 2.3s
ID 13-27: * 22   3  217 I-43m          7.95 6b 8c 8c ,  vol=418.4 Å³ 0.795, -6.570, 0.005, 0.056 58.679,  0.648,  7.742, -24.0, 2.1s
ID 14-28: * 22   3  217 I-43m          7.95 6b 8c 8c ,  vol=418.4 Å³ 0.956, -6.583, 0.009, 0.243  3.315,  0.999,  0.025, 0.2, 2.9s
ID 15-33: * 22   3  217 I-43m          7.95 6b 8c 8c ,  vol=418.4 Å³ 0.985, -6.615, 0.003, 0.028  2.843,  0.999,  0.018, 0.4, 2.5s
ID 16-41: * 22   3  217 I-43m          7.95 6b 8c 8c ,  vol=418.4 Å³ 0.791, -6.571, 0.004, 0.061 60.220,  0.629,  8.154, -24.8, 1.7s
Metrics: Wr=2.8362, R2=0.9992, Chi2=0.0181, score=0.3606, accepted=True, E=-6.6144, dE=0.0002
Early stop: excellent solution found.

Final refinement results: Wr=2.8362, R2=0.9992, Chi2=0.0181
Best structure saved to 0510/cifs/Match_Ca3Ir4Si4_217.cif
Accepted solution: spg=217, Wr=2.8362, R2=0.9992, Chi2=0.0181, score=0.3606, E=-6.6144, dE=0.0002, 
Good fit found early: spg=217, R2=0.9992, Chi2=0.0181, dE_global=0.0002. Stopping search after pair 1/1 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 0m 02.9s
  2) Structure inference: 17m 56.8s
  Total: 17m 59.6s
Best solution: spg=217, Wr=2.8362, R2=0.9992, Chi2=0.0181, score=0.3606, E=-6.6144, dE=0.0002, 
Return best result in spg=217.
Best inferred-SG score observed: 0.3606