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C9La7Os4_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaC9La7Os4
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.6287
Chi27.4851
Rwp/Wr59.3328
Statusbest_result
Valid Structures6
Candidates2
Total Time15m 53.6s
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Search Details

Phase 1 SGs3
Phase 2 Pairs2
Refined Structures3
Refine Failures3
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================================================================================
Run started: 2026-05-19 04:39:10
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/C9La7Os4_12.csv
================================================================================
Per-system run log: 0518/logs/RunLog_C9La7Os4_12.log

Using deterministic pipeline execution.
Phase 1 — rank  1/3: spg=12 | Found 2 cell(s): vol=732.9–734.3 Å³
Phase 1 — rank  2/3: spg=8 | Found 2 cell(s): vol=732.9–734.3 Å³
Phase 1 — rank  3/3: spg=5 | Found 2 cell(s): vol=732.9–734.3 Å³
Phase 2: ranked 2 (cell, SPG) pair(s) from 3 seed SPG candidates. Volume range: 732.9–734.3 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     12    732.9       0.0005   207       4        0.049       12.031     5.431    12.000    69.190
2     1     12    734.3       0.0037   225       4        0.111       12.044     5.429    13.663    55.280


[Pair 1/2] vol=732.9 Å³, spg=12, dims=  12.031     5.431    12.000    69.190: 1 WP choices.
WP #1: spg=12, count=3, dof=18, n_wps=11, wyckoff=[['4i', '4i', '4i', '4i', '2b'], ['4i', '4i', '4i', '2a'], ['4i', '4i']]
ID  1-1: * 40  22   12 C2/m           8.34 4i 4i 4i 4i 2b 4i 4i 4i 2a 4i 4i ,  vol=732.9 Å³ 0.914, -7.867, 0.021, 0.082 59.333,  0.629,  7.485, -24.3, 15.4s [best-energy-ok]
Metrics: Wr=59.3328, R2=0.6287, Chi2=7.4851, score=-24.2872, accepted=False, E=-7.8673, dE=0.0000

Final refinement results: Wr=59.3328, R2=0.6287, Chi2=7.4851
Best structure saved to 0518/cifs/Match_C9La7Os4_12.cif

[Pair 2/2] vol=734.3 Å³, spg=12, dims=  12.044     5.429    13.663    55.280: 1 WP choices.
WP #1: spg=12, count=3, dof=18, n_wps=11, wyckoff=[['4i', '4i', '4i', '4i', '2b'], ['4i', '4i', '4i', '2a'], ['4i', '4i']]
  Refinement failed; continuing search without refined metrics.
ID  2-1: * 40  22   12 C2/m           8.33 4i 4i 4i 4i 2b 4i 4i 4i 2a 4i 4i ,  vol=734.3 Å³ 0.882, -7.917, 0.029, 0.091 [refine-failed]

[Pair 1/2] vol=732.9 Å³, spg=12, dims=  12.031     5.431    12.000    69.190: 1 WP choices.
WP #1: spg=12, count=3, dof=18, n_wps=11, wyckoff=[['4i', '4i', '4i', '4i', '2b'], ['4i', '4i', '4i', '2a'], ['4i', '4i']]
ID  3-1: * 40  22   12 C2/m           8.34 4i 4i 4i 4i 2b 4i 4i 4i 2a 4i 4i ,  vol=732.9 Å³ 0.914, -7.867, 0.021, 0.082 59.333,  0.629,  7.485, -24.3, 14.0s [best-energy-ok]
Metrics: Wr=59.3328, R2=0.6287, Chi2=7.4851, score=-24.2872, accepted=False, E=-7.8673, dE=0.0492

Final refinement results: Wr=59.3328, R2=0.6287, Chi2=7.4851
Best structure saved to 0518/cifs/Match_C9La7Os4_12.cif

[Pair 2/2] vol=734.3 Å³, spg=12, dims=  12.044     5.429    13.663    55.280: 1 WP choices.
WP #1: spg=12, count=3, dof=18, n_wps=11, wyckoff=[['4i', '4i', '4i', '4i', '2b'], ['4i', '4i', '4i', '2a'], ['4i', '4i']]
  Refinement failed; continuing search without refined metrics.
ID  4-1: * 40  22   12 C2/m           8.33 4i 4i 4i 4i 2b 4i 4i 4i 2a 4i 4i ,  vol=734.3 Å³ 0.882, -7.917, 0.029, 0.091 [refine-failed]

[Pair 1/2] vol=732.9 Å³, spg=12, dims=  12.031     5.431    12.000    69.190: 1 WP choices.
WP #1: spg=12, count=3, dof=18, n_wps=11, wyckoff=[['4i', '4i', '4i', '4i', '2b'], ['4i', '4i', '4i', '2a'], ['4i', '4i']]
ID  5-1: * 40  22   12 C2/m           8.34 4i 4i 4i 4i 2b 4i 4i 4i 2a 4i 4i ,  vol=732.9 Å³ 0.914, -7.867, 0.021, 0.082 59.333,  0.629,  7.485, -24.3, 14.4s [best-energy-ok]
Metrics: Wr=59.3328, R2=0.6287, Chi2=7.4851, score=-24.2872, accepted=False, E=-7.8673, dE=0.0492

Final refinement results: Wr=59.3328, R2=0.6287, Chi2=7.4851
Best structure saved to 0518/cifs/Match_C9La7Os4_12.cif

[Pair 2/2] vol=734.3 Å³, spg=12, dims=  12.044     5.429    13.663    55.280: 1 WP choices.
WP #1: spg=12, count=3, dof=18, n_wps=11, wyckoff=[['4i', '4i', '4i', '4i', '2b'], ['4i', '4i', '4i', '2a'], ['4i', '4i']]
  Refinement failed; continuing search without refined metrics.
ID  6-1: * 40  22   12 C2/m           8.33 4i 4i 4i 4i 2b 4i 4i 4i 2a 4i 4i ,  vol=734.3 Å³ 0.882, -7.917, 0.029, 0.091 [refine-failed]
Timing breakdown:
  1) SPG + cell inference: 8m 34.5s
  2) Structure inference: 7m 19.1s
  Total: 15m 53.6s
No acceptance; return best result in spg=12
Best inferred-SG score observed: -24.2872