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As3Yb4_220

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAs3Yb4

Crystal Systemcubic

Input SG220

Solved SG220

R20.9988

Chi20.0152

Rwp/Wr3.4634

Statusaccepted

Valid Structures10

Candidates1

Total Time2m 07.9s

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Search Details

Phase 1 SGs8

Phase 2 Pairs1

Refined Structures10

Refine Failures0

Good fit found early: spg=220, R2=0.9988, Chi2=0.0152, dE_global=0.0000. Stopping search after pair 1/1 and 1 WP candidate(s).

Log Preview

================================================================================
Run started: 2026-05-11 08:33:43
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/As3Yb4_220.csv
================================================================================
Per-system run log: 0510/logs/RunLog_As3Yb4_220.log

Using deterministic pipeline execution.
Phase 1 — rank  1/8: spg=229 | Found 1 cell(s): vol=701.0 Å³
Phase 1 — rank  2/8: spg=220 | Found 1 cell(s): vol=701.0 Å³
Phase 1 — rank  3/8: spg=217 | Found 1 cell(s): vol=701.0 Å³
Phase 1 — rank  4/8: spg=214 | Found 1 cell(s): vol=701.0 Å³
Phase 1 — rank  5/8: spg=211 | Found 1 cell(s): vol=701.0 Å³
Phase 1 — rank  6/8: spg=204 | Found 1 cell(s): vol=701.0 Å³
Phase 1 — rank  7/8: spg=199 | Found 1 cell(s): vol=701.0 Å³
Phase 1 — rank  8/8: spg=197 | Found 1 cell(s): vol=701.0 Å³
Phase 2: ranked 1 (cell, SPG) pair(s) from 8 seed SPG candidates. Volume range: 701.0–701.0 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   701.0       0.0002   8         4        0.033        8.883


[Pair 1/1] vol=701.0 Å³, spg=220, dims=   8.883: 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          8.69 12b 16c ,  vol=701.0 Å³ 0.937, -4.007, 0.005, 0.345  3.463,  0.999,  0.015, 0.1, 11.6s [best-energy-ok]
ID  2-6: * 28   2  220 I-43d          8.69 12b 16c ,  vol=701.0 Å³ 0.937, -4.007, 0.005, 0.345  3.463,  0.999,  0.015, 0.1, 2.8s
ID  3-7: * 28   2  220 I-43d          8.69 12b 16c ,  vol=701.0 Å³ 0.937, -4.007, 0.005, 0.345  3.463,  0.999,  0.015, 0.1, 2.2s
ID  4-8: * 28   2  220 I-43d          8.69 12b 16c ,  vol=701.0 Å³ 0.937, -4.007, 0.005, 0.345  3.463,  0.999,  0.015, 0.1, 2.4s
Metrics: Wr=3.4634, R2=0.9988, Chi2=0.0152, score=0.1098, accepted=True, E=-4.0072, dE=0.0000

Final refinement results: Wr=3.4634, R2=0.9988, Chi2=0.0152
Best structure saved to 0510/cifs/Match_As3Yb4_220.cif
Accepted solution: spg=220, Wr=3.4634, R2=0.9988, Chi2=0.0152, score=0.1098, E=-4.0072, dE=0.0000, 
Good fit found for spg=220, but skipping early stop because only 4 structures have been explored 

[Pair 1/1] vol=701.0 Å³, spg=220, dims=   8.883: 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          8.69 12b 16c ,  vol=701.0 Å³ 0.937, -4.007, 0.005, 0.345  3.463,  0.999,  0.015, 0.1, 2.2s [best-energy-ok]
ID  6-6: * 28   2  220 I-43d          8.69 12b 16c ,  vol=701.0 Å³ 0.937, -4.007, 0.005, 0.345  3.463,  0.999,  0.015, 0.1, 2.2s
ID  7-7: * 28   2  220 I-43d          8.69 12b 16c ,  vol=701.0 Å³ 0.937, -4.007, 0.005, 0.345  3.463,  0.999,  0.015, 0.1, 2.1s
ID  8-8: * 28   2  220 I-43d          8.69 12b 16c ,  vol=701.0 Å³ 0.937, -4.007, 0.005, 0.345  3.463,  0.999,  0.015, 0.1, 1.9s
Metrics: Wr=3.4634, R2=0.9988, Chi2=0.0152, score=0.1098, accepted=True, E=-4.0072, dE=0.0000

Final refinement results: Wr=3.4634, R2=0.9988, Chi2=0.0152
Best structure saved to 0510/cifs/Match_As3Yb4_220.cif
Accepted solution: spg=220, Wr=3.4634, R2=0.9988, Chi2=0.0152, score=0.1098, E=-4.0072, dE=0.0000, 
Good fit found for spg=220, but skipping early stop because only 8 structures have been explored 

[Pair 1/1] vol=701.0 Å³, spg=220, dims=   8.883: 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          8.69 12b 16c ,  vol=701.0 Å³ 0.937, -4.007, 0.005, 0.345  3.463,  0.999,  0.015, 0.1, 2.1s [best-energy-ok]
ID 10-6: * 28   2  220 I-43d          8.69 12b 16c ,  vol=701.0 Å³ 0.937, -4.007, 0.005, 0.345  3.463,  0.999,  0.015, 0.1, 2.0s
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Metrics: Wr=3.4634, R2=0.9988, Chi2=0.0152, score=0.1098, accepted=True, E=-4.0072, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.4634, R2=0.9988, Chi2=0.0152
Best structure saved to 0510/cifs/Match_As3Yb4_220.cif
Accepted solution: spg=220, Wr=3.4634, R2=0.9988, Chi2=0.0152, score=0.1098, E=-4.0072, dE=0.0000, 
Good fit found early: spg=220, R2=0.9988, Chi2=0.0152, dE_global=0.0000. Stopping search after pair 1/1 and 1 WP candidate(s).
Timing breakdown:
  1) SPG + cell inference: 0m 02.1s
  2) Structure inference: 2m 05.8s
  Total: 2m 07.9s
Best solution: spg=220, Wr=3.4634, R2=0.9988, Chi2=0.0152, score=0.1098, E=-4.0072, dE=0.0000, 
Return best result in spg=220.
Best inferred-SG score observed: 0.1098