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CsI3Tl_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCsI3Tl

Crystal Systemcubic

Input SG225

Solved SG221

R20.9988

Chi20.0196

Rwp/Wr3.4192

Statusaccepted

Valid Structures6

Candidates2

Total Time0m 59.1s

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Search Details

Phase 1 SGs5

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 14:21:43
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/CsI3Tl_225.csv
================================================================================
Per-system run log: 0510/logs/RunLog_CsI3Tl_225.log

Using deterministic pipeline execution.
Phase 1 — rank  1/5: spg=221 | Found 1 cell(s): vol=252.1 Å³
Phase 1 — rank  2/5: spg=215 | Found 1 cell(s): vol=252.1 Å³
Phase 1 — rank  3/5: spg=207 | Found 1 cell(s): vol=252.1 Å³
Phase 1 — rank  4/5: spg=200 | Found 1 cell(s): vol=252.1 Å³
Phase 1 — rank  5/5: spg=195 | Found 1 cell(s): vol=252.1 Å³
Phase 2: ranked 1 (cell, SPG) pair(s) from 5 seed SPG candidates. Volume range: 252.1–252.1 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   252.1       0.0002   0         0        0.035        6.317


[Pair 1/1] vol=252.1 Å³, spg=221, dims=   6.317: 2 WP choices.
WP #1: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['1b'], ['3d'], ['1a']]
ID  1-1: *  5   1  221 Pm-3m          4.73 1b 3d 1a ,  vol=252.1 Å³ 0.987, -2.427, 0.001, 0.000  3.419,  0.999,  0.020, 0.1, 9.4s [best-energy-ok]
Metrics: Wr=3.4192, R2=0.9988, Chi2=0.0196, score=0.1266, accepted=True, E=-2.4267, dE=0.0000

Final refinement results: Wr=3.4192, R2=0.9988, Chi2=0.0196
Best structure saved to 0510/cifs/Match_CsI3Tl_221.cif
Accepted solution: spg=221, Wr=3.4192, R2=0.9988, Chi2=0.0196, score=0.1266, E=-2.4267, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 1 structures have been explored 
WP #2: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['1a'], ['3d'], ['1b']]
ID  2-1: *  5   1  221 Pm-3m          4.73 1a 3d 1b ,  vol=252.1 Å³ 0.922, -1.861, 0.025, 0.000 28.781,  0.915,  1.388, -10.4, 2.6s
Accepted solution: spg=221, Wr=3.4192, R2=0.9988, Chi2=0.0196, score=0.1266, E=-2.4267, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 2 structures have been explored 

[Pair 1/1] vol=252.1 Å³, spg=221, dims=   6.317: 2 WP choices.
WP #1: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['1b'], ['3d'], ['1a']]
ID  3-1: *  5   1  221 Pm-3m          4.73 1b 3d 1a ,  vol=252.1 Å³ 0.987, -2.427, 0.001, 0.000  3.419,  0.999,  0.020, 0.1, 2.7s [best-energy-ok]
Metrics: Wr=3.4192, R2=0.9988, Chi2=0.0196, score=0.1266, accepted=True, E=-2.4267, dE=0.0000

Final refinement results: Wr=3.4192, R2=0.9988, Chi2=0.0196
Best structure saved to 0510/cifs/Match_CsI3Tl_221.cif
Accepted solution: spg=221, Wr=3.4192, R2=0.9988, Chi2=0.0196, score=0.1266, E=-2.4267, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 3 structures have been explored 
WP #2: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['1a'], ['3d'], ['1b']]
ID  4-1: *  5   1  221 Pm-3m          4.73 1a 3d 1b ,  vol=252.1 Å³ 0.922, -1.861, 0.025, 0.000 28.781,  0.915,  1.388, -10.4, 2.7s
Accepted solution: spg=221, Wr=3.4192, R2=0.9988, Chi2=0.0196, score=0.1266, E=-2.4267, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 4 structures have been explored 

[Pair 1/1] vol=252.1 Å³, spg=221, dims=   6.317: 2 WP choices.
WP #1: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['1b'], ['3d'], ['1a']]
ID  5-1: *  5   1  221 Pm-3m          4.73 1b 3d 1a ,  vol=252.1 Å³ 0.987, -2.427, 0.001, 0.000  3.419,  0.999,  0.020, 0.1, 2.8s [best-energy-ok]
Metrics: Wr=3.4192, R2=0.9988, Chi2=0.0196, score=0.1266, accepted=True, E=-2.4267, dE=0.0000

Final refinement results: Wr=3.4192, R2=0.9988, Chi2=0.0196
Best structure saved to 0510/cifs/Match_CsI3Tl_221.cif
Accepted solution: spg=221, Wr=3.4192, R2=0.9988, Chi2=0.0196, score=0.1266, E=-2.4267, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 5 structures have been explored 
WP #2: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['1a'], ['3d'], ['1b']]
ID  6-1: *  5   1  221 Pm-3m          4.73 1a 3d 1b ,  vol=252.1 Å³ 0.922, -1.861, 0.025, 0.000 28.781,  0.915,  1.388, -10.4, 2.5s
Accepted solution: spg=221, Wr=3.4192, R2=0.9988, Chi2=0.0196, score=0.1266, E=-2.4267, 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 05.9s
  2) Structure inference: 0m 53.2s
  Total: 0m 59.1s
Best solution: spg=221, Wr=3.4192, R2=0.9988, Chi2=0.0196, score=0.1266, E=-2.4267, dE=0.0000, 
Return best result in spg=221.
Best inferred-SG score observed: 0.1266