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H6RuSr2_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaH6RuSr2
Crystal Systemcubic
Input SG225
Solved SG225
R20.9963
Chi20.0369
Rwp/Wr6.0151
Statusaccepted
Valid Structures10
Candidates3
Total Time2m 14.0s
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Search Details

Phase 1 SGs15
Phase 2 Pairs2
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

================================================================================
Run started: 2026-05-11 17:07:41
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/H6RuSr2_225.csv
================================================================================
Per-system run log: 0510/logs/RunLog_H6RuSr2_225.log

Using deterministic pipeline execution.
Phase 1 — rank  1/15: spg=225 | Found 1 cell(s): vol=445.1 Å³
Phase 1 — rank  2/15: spg=216 | Found 1 cell(s): vol=445.1 Å³
Phase 1 — rank  3/15: spg=209 | Found 1 cell(s): vol=445.1 Å³
Phase 1 — rank  4/15: spg=202 | Found 1 cell(s): vol=445.1 Å³
Phase 1 — rank  5/15: spg=196 | Found 1 cell(s): vol=445.1 Å³
Phase 1 — rank  6/15: spg=230 | Found 1 cell(s): vol=1259.1 Å³
Phase 1 — rank  7/15: spg=229 | Found 1 cell(s): vol=1259.1 Å³
Phase 1 — rank  8/15: spg=220 | Found 1 cell(s): vol=1259.1 Å³
Phase 1 — rank  9/15: spg=217 | Found 1 cell(s): vol=1259.1 Å³
Phase 1 — rank 10/15: spg=214 | Found 1 cell(s): vol=1259.1 Å³
Phase 1 — rank 11/15: spg=211 | Found 1 cell(s): vol=1259.1 Å³
Phase 1 — rank 12/15: spg=206 | Found 1 cell(s): vol=1259.1 Å³
Phase 1 — rank 13/15: spg=204 | Found 1 cell(s): vol=1259.1 Å³
Phase 1 — rank 14/15: spg=199 | Found 1 cell(s): vol=1259.1 Å³
Phase 1 — rank 15/15: spg=197 | Found 1 cell(s): vol=1259.1 Å³
Phase 2: ranked 2 (cell, SPG) pair(s) from 15 seed SPG candidates. Volume range: 445.1–445.1 Å³ | Total candidates: 3
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     216   445.1       0.0003   7         0        0.037        7.635
2     2     225   445.1       0.0003   7         0        0.037        7.635


[Pair 1/2] vol=445.1 Å³, spg=216, dims=   7.635: 1 WP choices.
WP #1: spg=216, count=1, dof=1, n_wps=4, wyckoff=[['24f'], ['4d'], ['4c', '4a']]
ID  1-3: * 36   2  216 F-43m          4.21 24f 4d 4c 4a ,  vol=445.1 Å³ 0.970, -2.994, 0.013, 0.099  7.782,  0.994,  0.062, -1.6, 10.4s [best-energy-ok]
ID  2-4: * 36   2  216 F-43m          4.21 24f 4d 4c 4a ,  vol=445.1 Å³ 0.970, -2.994, 0.013, 0.099  7.782,  0.994,  0.062, -1.6, 2.3s [best-energy-ok]
Metrics: Wr=7.7823, R2=0.9938, Chi2=0.0618, score=-1.6346, accepted=True, E=-2.9942, dE=0.0000

Final refinement results: Wr=7.7823, R2=0.9938, Chi2=0.0618
Best structure saved to 0510/cifs/Match_H6RuSr2_216.cif
Accepted solution: spg=216, Wr=7.7823, R2=0.9938, Chi2=0.0618, score=-1.6346, E=-2.9942, dE=0.0000, 
Good fit found for spg=216, but skipping early stop because only 2 structures have been explored 

[Pair 2/2] vol=445.1 Å³, spg=225, dims=   7.635: 2 WP choices.
WP #1: spg=225, count=1, dof=1, n_wps=3, wyckoff=[['24e'], ['4b'], ['8c']]
ID  3-3: * 36   2  225 Fm-3m          4.21 24e 4b 8c ,  vol=445.1 Å³ 0.978, -4.254, 0.004, 0.041  6.015,  0.996,  0.037, -0.9, 2.0s [best-energy-ok]
ID  4-4: * 36   2  225 Fm-3m          4.21 24e 4b 8c ,  vol=445.1 Å³ 0.978, -4.254, 0.004, 0.041  6.015,  0.996,  0.037, -0.9, 2.0s
Metrics: Wr=6.0151, R2=0.9963, Chi2=0.0369, score=-0.9190, accepted=True, E=-4.2538, dE=0.0000

Final refinement results: Wr=6.0151, R2=0.9963, Chi2=0.0369
Best structure saved to 0510/cifs/Match_H6RuSr2_225.cif
Accepted solution: spg=225, Wr=6.0151, R2=0.9963, Chi2=0.0369, score=-0.9190, E=-4.2538, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 4 structures have been explored 
WP #2: spg=225, count=3, dof=0, n_wps=3, wyckoff=[['24d'], ['4b'], ['8c']]
ID  5-1: * 36   1  225 Fm-3m          4.21 24d 4b 8c ,  vol=445.1 Å³ 0.978, -2.522, 0.166, 0.000  4.684,  0.998,  0.022, -0.4, 2.3s
Accepted solution: spg=225, Wr=6.0151, R2=0.9963, Chi2=0.0369, score=-0.9190, E=-4.2538, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 5 structures have been explored 

[Pair 1/2] vol=445.1 Å³, spg=216, dims=   7.635: 1 WP choices.
WP #1: spg=216, count=1, dof=1, n_wps=4, wyckoff=[['24f'], ['4d'], ['4c', '4a']]
ID  6-3: * 36   2  216 F-43m          4.21 24f 4d 4c 4a ,  vol=445.1 Å³ 0.970, -2.994, 0.013, 0.099  7.782,  0.994,  0.062, -1.6, 2.4s
ID  7-4: * 36   2  216 F-43m          4.21 24f 4d 4c 4a ,  vol=445.1 Å³ 0.970, -2.994, 0.013, 0.099  7.782,  0.994,  0.062, -1.6, 2.6s

[Pair 2/2] vol=445.1 Å³, spg=225, dims=   7.635: 2 WP choices.
WP #1: spg=225, count=1, dof=1, n_wps=3, wyckoff=[['24e'], ['4b'], ['8c']]
ID  8-3: * 36   2  225 Fm-3m          4.21 24e 4b 8c ,  vol=445.1 Å³ 0.978, -4.254, 0.004, 0.041  6.015,  0.996,  0.037, -0.9, 1.8s [best-energy-ok]
ID  9-4: * 36   2  225 Fm-3m          4.21 24e 4b 8c ,  vol=445.1 Å³ 0.978, -4.254, 0.004, 0.041  6.015,  0.996,  0.037, -0.9, 2.1s
Metrics: Wr=6.0151, R2=0.9963, Chi2=0.0369, score=-0.9190, accepted=True, E=-4.2538, dE=0.0000

Final refinement results: Wr=6.0151, R2=0.9963, Chi2=0.0369
Best structure saved to 0510/cifs/Match_H6RuSr2_225.cif
Accepted solution: spg=225, Wr=6.0151, R2=0.9963, Chi2=0.0369, score=-0.9190, E=-4.2538, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 9 structures have been explored 
WP #2: spg=225, count=3, dof=0, n_wps=3, wyckoff=[['24d'], ['4b'], ['8c']]
ID 10-1: * 36   1  225 Fm-3m          4.21 24d 4b 8c ,  vol=445.1 Å³ 0.978, -2.522, 0.166, 0.000  4.684,  0.998,  0.022, -0.4, 2.2s
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Accepted solution: spg=225, Wr=6.0151, R2=0.9963, Chi2=0.0369, score=-0.9190, E=-4.2538, dE=0.0000, 
Good fit found early: spg=225, R2=0.9963, Chi2=0.0369, dE_global=0.0000. Stopping search after pair 2/2 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 0m 02.9s
  2) Structure inference: 2m 11.1s
  Total: 2m 14.0s
Best solution: spg=225, Wr=6.0151, R2=0.9963, Chi2=0.0369, score=-0.9190, E=-4.2538, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: -0.9190