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H3Pm_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaH3Pm

Crystal Systemcubic

Input SG225

Solved SG225

R20.9985

Chi20.0187

Rwp/Wr3.8865

Statusaccepted

Valid Structures3

Candidates1

Total Time0m 38.9s

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Search Details

Phase 1 SGs21

Phase 2 Pairs1

Refined Structures3

Refine Failures0

Good fit found for spg=225, but skipping early stop because only 3 structures have been explored

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================================================================================
Run started: 2026-05-11 16:59:54
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/H3Pm_225.csv
================================================================================
Per-system run log: 0510/logs/RunLog_H3Pm_225.log

Using deterministic pipeline execution.
Phase 1 — rank  1/21: spg=225 | Found 2 cell(s): vol=154.4–1235.5 Å³
Phase 1 — rank  2/21: spg=216 | Found 2 cell(s): vol=154.4–1235.5 Å³
Phase 1 — rank  3/21: spg=209 | Found 2 cell(s): vol=154.4–1235.5 Å³
Phase 1 — rank  4/21: spg=202 | Found 2 cell(s): vol=154.4–1235.5 Å³
Phase 1 — rank  5/21: spg=196 | Found 2 cell(s): vol=154.4–1235.5 Å³
Phase 1 — rank  6/21: spg=228 | Found 1 cell(s): vol=1235.5 Å³
Phase 1 — rank  7/21: spg=227 | Found 1 cell(s): vol=1235.5 Å³
Phase 1 — rank  8/21: spg=226 | Found 1 cell(s): vol=1235.5 Å³
Phase 1 — rank  9/21: spg=219 | Found 1 cell(s): vol=1235.5 Å³
Phase 1 — rank 10/21: spg=210 | Found 1 cell(s): vol=1235.5 Å³
Phase 1 — rank 11/21: spg=203 | Found 1 cell(s): vol=1235.5 Å³
Phase 1 — rank 12/21: spg=229 | Found 2 cell(s): vol=436.6–1235.5 Å³
Phase 1 — rank 13/21: spg=217 | Found 2 cell(s): vol=436.6–1235.5 Å³
Phase 1 — rank 14/21: spg=214 | Found 2 cell(s): vol=436.6–1235.5 Å³
Phase 1 — rank 15/21: spg=211 | Found 2 cell(s): vol=436.6–1235.5 Å³
Phase 1 — rank 16/21: spg=206 | Found 2 cell(s): vol=436.6–1235.5 Å³
Phase 1 — rank 17/21: spg=204 | Found 2 cell(s): vol=436.6–1235.5 Å³
Phase 1 — rank 18/21: spg=199 | Found 2 cell(s): vol=436.6–1235.5 Å³
Phase 1 — rank 19/21: spg=197 | Found 2 cell(s): vol=436.6–1235.5 Å³
Phase 1 — rank 20/21: spg=230 | Found 1 cell(s): vol=436.6 Å³
Phase 1 — rank 21/21: spg=220 | Found 1 cell(s): vol=436.6 Å³
Phase 2: ranked 1 (cell, SPG) pair(s) from 21 seed SPG candidates. Volume range: 154.4–154.4 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     225   154.4       0.0002   0         0        0.031        5.364


[Pair 1/1] vol=154.4 Å³, spg=225, dims=   5.364: 1 WP choices.
WP #1: spg=225, count=20, dof=0, n_wps=3, wyckoff=[['8c', '4a'], ['4b']]
ID  1-1: * 16   1  225 Fm-3m          6.37 8c 4a 4b ,  vol=154.4 Å³ 0.966, -4.242, 0.001, 0.000  3.886,  0.998,  0.019, -0.1, 8.5s [best-energy-ok]
Metrics: Wr=3.8865, R2=0.9985, Chi2=0.0187, score=-0.0607, accepted=True, E=-4.2416, dE=0.0000

Final refinement results: Wr=3.8865, R2=0.9985, Chi2=0.0187
Best structure saved to 0510/cifs/Match_H3Pm_225.cif
Accepted solution: spg=225, Wr=3.8865, R2=0.9985, Chi2=0.0187, score=-0.0607, E=-4.2416, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 1 structures have been explored 

[Pair 1/1] vol=154.4 Å³, spg=225, dims=   5.364: 1 WP choices.
WP #1: spg=225, count=20, dof=0, n_wps=3, wyckoff=[['8c', '4a'], ['4b']]
ID  2-1: * 16   1  225 Fm-3m          6.37 8c 4a 4b ,  vol=154.4 Å³ 0.966, -4.242, 0.001, 0.000  3.886,  0.998,  0.019, -0.1, 1.9s [best-energy-ok]
Metrics: Wr=3.8865, R2=0.9985, Chi2=0.0187, score=-0.0607, accepted=True, E=-4.2416, dE=0.0000

Final refinement results: Wr=3.8865, R2=0.9985, Chi2=0.0187
Best structure saved to 0510/cifs/Match_H3Pm_225.cif
Accepted solution: spg=225, Wr=3.8865, R2=0.9985, Chi2=0.0187, score=-0.0607, E=-4.2416, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 2 structures have been explored 

[Pair 1/1] vol=154.4 Å³, spg=225, dims=   5.364: 1 WP choices.
WP #1: spg=225, count=20, dof=0, n_wps=3, wyckoff=[['8c', '4a'], ['4b']]
ID  3-1: * 16   1  225 Fm-3m          6.37 8c 4a 4b ,  vol=154.4 Å³ 0.966, -4.242, 0.001, 0.000  3.886,  0.998,  0.019, -0.1, 2.8s [best-energy-ok]
Metrics: Wr=3.8865, R2=0.9985, Chi2=0.0187, score=-0.0607, accepted=True, E=-4.2416, dE=0.0000

Final refinement results: Wr=3.8865, R2=0.9985, Chi2=0.0187
Best structure saved to 0510/cifs/Match_H3Pm_225.cif
Accepted solution: spg=225, Wr=3.8865, R2=0.9985, Chi2=0.0187, score=-0.0607, E=-4.2416, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 3 structures have been explored 
Timing breakdown:
  1) SPG + cell inference: 0m 04.5s
  2) Structure inference: 0m 34.4s
  Total: 0m 38.9s
Best solution: spg=225, Wr=3.8865, R2=0.9985, Chi2=0.0187, score=-0.0607, E=-4.2416, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: -0.0607