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Hg2LiPm_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaHg2LiPm
Crystal Systemcubic
Input SG225
Solved SG225
R20.9989
Chi20.0112
Rwp/Wr3.2674
Statusaccepted
Valid Structures6
Candidates2
Total Time0m 56.6s
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Search Details

Phase 1 SGs15
Phase 2 Pairs2
Refined Structures6
Refine Failures0
Good fit found for spg=225, but skipping early stop because only 5 structures have been explored
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================================================================================
Run started: 2026-05-11 17:18:43
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/Hg2LiPm_225.csv
================================================================================
Per-system run log: 0510/logs/RunLog_Hg2LiPm_225.log

Using deterministic pipeline execution.
Phase 1 — rank  1/15: spg=225 | Found 1 cell(s): vol=381.2 Å³
Phase 1 — rank  2/15: spg=216 | Found 1 cell(s): vol=381.2 Å³
Phase 1 — rank  3/15: spg=209 | Found 1 cell(s): vol=381.2 Å³
Phase 1 — rank  4/15: spg=202 | Found 1 cell(s): vol=381.2 Å³
Phase 1 — rank  5/15: spg=196 | Found 1 cell(s): vol=381.2 Å³
Phase 1 — rank  6/15: spg=230 | Found 1 cell(s): vol=1078.1 Å³
Phase 1 — rank  7/15: spg=229 | Found 1 cell(s): vol=1078.1 Å³
Phase 1 — rank  8/15: spg=220 | Found 1 cell(s): vol=1078.1 Å³
Phase 1 — rank  9/15: spg=217 | Found 1 cell(s): vol=1078.1 Å³
Phase 1 — rank 10/15: spg=214 | Found 1 cell(s): vol=1078.1 Å³
Phase 1 — rank 11/15: spg=211 | Found 1 cell(s): vol=1078.1 Å³
Phase 1 — rank 12/15: spg=206 | Found 1 cell(s): vol=1078.1 Å³
Phase 1 — rank 13/15: spg=204 | Found 1 cell(s): vol=1078.1 Å³
Phase 1 — rank 14/15: spg=199 | Found 1 cell(s): vol=1078.1 Å³
Phase 1 — rank 15/15: spg=197 | Found 1 cell(s): vol=1078.1 Å³
Phase 2: ranked 2 (cell, SPG) pair(s) from 15 seed SPG candidates. Volume range: 381.2–381.2 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     1     225   381.2       0.0001   0         0        0.029        7.251
2     1     216   381.2       0.0001   0         0        0.029        7.251


[Pair 1/2] vol=381.2 Å³, spg=225, dims=   7.251: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['8c'], ['4b'], ['4a']]
ID  1-1: * 16   1  225 Fm-3m          9.64 8c 4b 4a ,  vol=381.2 Å³ 0.987, -2.276, 0.002, 0.000  3.267,  0.999,  0.011, 0.2, 8.6s [best-energy-ok]
Metrics: Wr=3.2674, R2=0.9989, Chi2=0.0112, score=0.1892, accepted=True, E=-2.2759, dE=0.0000

Final refinement results: Wr=3.2674, R2=0.9989, Chi2=0.0112
Best structure saved to 0510/cifs/Match_Hg2LiPm_225.cif
Accepted solution: spg=225, Wr=3.2674, R2=0.9989, Chi2=0.0112, score=0.1892, E=-2.2759, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 1 structures have been explored 

[Pair 2/2] vol=381.2 Å³, spg=216, dims=   7.251: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4c', '4a'], ['4d'], ['4b']]
ID  2-1: * 16   1  216 F-43m          9.64 4c 4a 4d 4b ,  vol=381.2 Å³ 0.962, -2.126, 0.012, 0.000 17.823,  0.968,  0.332, -5.7, 2.4s

[Pair 1/2] vol=381.2 Å³, spg=225, dims=   7.251: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['8c'], ['4b'], ['4a']]
ID  3-1: * 16   1  225 Fm-3m          9.64 8c 4b 4a ,  vol=381.2 Å³ 0.987, -2.276, 0.002, 0.000  3.267,  0.999,  0.011, 0.2, 2.0s [best-energy-ok]
Metrics: Wr=3.2674, R2=0.9989, Chi2=0.0112, score=0.1892, accepted=True, E=-2.2759, dE=0.0000

Final refinement results: Wr=3.2674, R2=0.9989, Chi2=0.0112
Best structure saved to 0510/cifs/Match_Hg2LiPm_225.cif
Accepted solution: spg=225, Wr=3.2674, R2=0.9989, Chi2=0.0112, score=0.1892, E=-2.2759, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 3 structures have been explored 

[Pair 2/2] vol=381.2 Å³, spg=216, dims=   7.251: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4c', '4a'], ['4d'], ['4b']]
ID  4-1: * 16   1  216 F-43m          9.64 4c 4a 4d 4b ,  vol=381.2 Å³ 0.962, -2.126, 0.012, 0.000 17.823,  0.968,  0.332, -5.7, 2.5s

[Pair 1/2] vol=381.2 Å³, spg=225, dims=   7.251: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['8c'], ['4b'], ['4a']]
ID  5-1: * 16   1  225 Fm-3m          9.64 8c 4b 4a ,  vol=381.2 Å³ 0.987, -2.276, 0.002, 0.000  3.267,  0.999,  0.011, 0.2, 2.4s [best-energy-ok]
Metrics: Wr=3.2674, R2=0.9989, Chi2=0.0112, score=0.1892, accepted=True, E=-2.2759, dE=0.0000

Final refinement results: Wr=3.2674, R2=0.9989, Chi2=0.0112
Best structure saved to 0510/cifs/Match_Hg2LiPm_225.cif
Accepted solution: spg=225, Wr=3.2674, R2=0.9989, Chi2=0.0112, score=0.1892, E=-2.2759, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 5 structures have been explored 

[Pair 2/2] vol=381.2 Å³, spg=216, dims=   7.251: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4c', '4a'], ['4d'], ['4b']]
ID  6-1: * 16   1  216 F-43m          9.64 4c 4a 4d 4b ,  vol=381.2 Å³ 0.962, -2.126, 0.012, 0.000 17.823,  0.968,  0.332, -5.7, 2.5s
Timing breakdown:
  1) SPG + cell inference: 0m 03.0s
  2) Structure inference: 0m 53.7s
  Total: 0m 56.6s
Best solution: spg=225, Wr=3.2674, R2=0.9989, Chi2=0.0112, score=0.1892, E=-2.2759, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: 0.1892