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CLu3Tl_221

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCLu3Tl
Crystal Systemcubic
Input SG221
Solved SG199
R20.9991
Chi20.0103
Rwp/Wr2.9558
Statusaccepted
Valid Structures10
Candidates5
Total Time2m 43.3s
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Search Details

Phase 1 SGs21
Phase 2 Pairs3
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
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================================================================================
Run started: 2026-05-11 12:32:55
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/CLu3Tl_221.csv
================================================================================
Per-system run log: 0510/logs/RunLog_CLu3Tl_221.log

Using deterministic pipeline execution.
Phase 1 — rank  1/21: spg=225 | Found 2 cell(s): vol=109.6–876.4 Å³
Phase 1 — rank  2/21: spg=216 | Found 2 cell(s): vol=109.6–876.4 Å³
Phase 1 — rank  3/21: spg=209 | Found 2 cell(s): vol=109.6–876.4 Å³
Phase 1 — rank  4/21: spg=202 | Found 2 cell(s): vol=109.6–876.4 Å³
Phase 1 — rank  5/21: spg=196 | Found 2 cell(s): vol=109.6–876.4 Å³
Phase 1 — rank  6/21: spg=228 | Found 1 cell(s): vol=876.4 Å³
Phase 1 — rank  7/21: spg=227 | Found 1 cell(s): vol=876.4 Å³
Phase 1 — rank  8/21: spg=226 | Found 1 cell(s): vol=876.4 Å³
Phase 1 — rank  9/21: spg=219 | Found 1 cell(s): vol=876.4 Å³
Phase 1 — rank 10/21: spg=210 | Found 1 cell(s): vol=876.4 Å³
Phase 1 — rank 11/21: spg=203 | Found 1 cell(s): vol=876.4 Å³
Phase 1 — rank 12/21: spg=229 | Found 2 cell(s): vol=310.0–876.4 Å³
Phase 1 — rank 13/21: spg=217 | Found 2 cell(s): vol=310.0–876.4 Å³
Phase 1 — rank 14/21: spg=214 | Found 2 cell(s): vol=310.0–876.4 Å³
Phase 1 — rank 15/21: spg=211 | Found 2 cell(s): vol=310.0–876.4 Å³
Phase 1 — rank 16/21: spg=206 | Found 2 cell(s): vol=310.0–876.4 Å³
Phase 1 — rank 17/21: spg=204 | Found 2 cell(s): vol=310.0–876.4 Å³
Phase 1 — rank 18/21: spg=199 | Found 2 cell(s): vol=310.0–876.4 Å³
Phase 1 — rank 19/21: spg=197 | Found 2 cell(s): vol=310.0–876.4 Å³
Phase 1 — rank 20/21: spg=230 | Found 1 cell(s): vol=310.0 Å³
Phase 1 — rank 21/21: spg=220 | Found 1 cell(s): vol=310.0 Å³
Phase 2: ranked 3 (cell, SPG) pair(s) from 21 seed SPG candidates. Volume range: 876.4–876.4 Å³ | Total candidates: 5
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     225   876.4       0.0004   18        5        0.034        9.570
2     1     199   876.4       0.0004   36        8        0.059        9.570
3     2     204   876.4       0.0004   36        8        0.059        9.570


[Pair 1/3] vol=876.4 Å³, spg=225, dims=   9.570: 2 WP choices.
WP #1: spg=225, count=27, dof=1, n_wps=4, wyckoff=[['8c'], ['24e'], ['4b', '4a']]
ID  1-3: * 40   2  225 Fm-3m         11.24 8c 24e 4b 4a ,  vol=876.4 Å³ 0.493, -2.428, 0.245, 0.000
ID  2-4: * 40   2  225 Fm-3m         11.24 8c 24e 4b 4a ,  vol=876.4 Å³ 0.493, -2.428, 0.245, 0.000
WP #2: spg=225, count=27, dof=1, n_wps=4, wyckoff=[['4b', '4a'], ['24e'], ['8c']]
ID  3-3: * 40   2  225 Fm-3m         11.24 4b 4a 24e 8c ,  vol=876.4 Å³ 0.988, -5.553, 0.003, 0.073  2.960,  0.999,  0.010, 0.3, 10.3s [best-energy-ok]
ID  4-4: * 40   2  225 Fm-3m         11.24 4b 4a 24e 8c ,  vol=876.4 Å³ 0.988, -5.553, 0.003, 0.073  2.960,  0.999,  0.010, 0.3, 1.7s
Metrics: Wr=2.9599, R2=0.9991, Chi2=0.0103, score=0.3127, accepted=True, E=-5.5530, dE=0.0000

Final refinement results: Wr=2.9599, R2=0.9991, Chi2=0.0103
Best structure saved to 0510/cifs/Match_CLu3Tl_225.cif
Accepted solution: spg=225, Wr=2.9599, R2=0.9991, Chi2=0.0103, score=0.3127, E=-5.5530, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 4 structures have been explored 

[Pair 2/3] vol=876.4 Å³, spg=199, dims=   9.570: 1 WP choices.
WP #1: spg=199, count=4, dof=4, n_wps=4, wyckoff=[['8a'], ['12b', '12b'], ['8a']]
ID  5-2: * 40   5  199 I213          11.24 8a 12b 12b 8a ,  vol=876.4 Å³ 0.988, -5.552, 0.003, 0.144  2.957,  0.999,  0.010, 0.3, 2.2s [best-energy-ok]
ID  6-3: * 40   5  199 I213          11.24 8a 12b 12b 8a ,  vol=876.4 Å³ 0.988, -5.553, 0.003, 0.093  2.956,  0.999,  0.010, 0.3, 2.0s [best-energy-ok]
ID  7-4: * 40   5  199 I213          11.24 8a 12b 12b 8a ,  vol=876.4 Å³ 0.452, -3.084, 0.017, 0.066
ID  8-6: * 40   5  199 I213          11.24 8a 12b 12b 8a ,  vol=876.4 Å³ 0.987, -5.551, 0.004, 0.071  2.956,  0.999,  0.010, 0.3, 2.5s [best-energy-ok]
ID  9-10: * 40   5  199 I213          11.24 8a 12b 12b 8a ,  vol=876.4 Å³ 0.332, -4.699, 0.028, 0.381
ID 10-11: * 40   5  199 I213          11.24 8a 12b 12b 8a ,  vol=876.4 Å³ 0.852, -4.887, 0.040, 0.094 52.112,  0.725,  3.198, -20.4, 1.0s
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Metrics: Wr=2.9558, R2=0.9991, Chi2=0.0103, score=0.3143, accepted=True, E=-5.5514, dE=0.0017
Early stop: excellent solution found.

Final refinement results: Wr=2.9558, R2=0.9991, Chi2=0.0103
Best structure saved to 0510/cifs/Match_CLu3Tl_199.cif
Accepted solution: spg=199, Wr=2.9558, R2=0.9991, Chi2=0.0103, score=0.3143, E=-5.5514, dE=0.0017, 
Good fit found early: spg=199, R2=0.9991, Chi2=0.0103, dE_global=0.0017. Stopping search after pair 2/3 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 0m 04.5s
  2) Structure inference: 2m 38.7s
  Total: 2m 43.3s
Best solution: spg=199, Wr=2.9558, R2=0.9991, Chi2=0.0103, score=0.3143, E=-5.5514, dE=0.0017, 
Return best result in spg=199.
Best inferred-SG score observed: 0.3143