Back to search page

B12Pu_225

Solved Structure

Open ASE's GUI

If the GUI button does not open remotely, use the 3D view above or download the structure.

Energy-R2 Fit

Open PNG

Run Summary

FormulaB12Pu

Crystal Systemcubic

Input SG225

Solved SG225

R20.9991

Chi20.017

Rwp/Wr2.9409

Statusaccepted

Valid Structures6

Candidates1

Total Time2m 24.0s

Download CIF Download PXRD CSV Download Log Download Plot

Search Details

Phase 1 SGs15

Phase 2 Pairs1

Refined Structures6

Refine Failures0

Good fit found for spg=225, but skipping early stop because only 6 structures have been explored

Log Preview

================================================================================
Run started: 2026-05-11 09:18:03
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/B12Pu_225.csv
================================================================================
Per-system run log: 0510/logs/RunLog_B12Pu_225.log

Using deterministic pipeline execution.
Phase 1 — rank  1/15: spg=225 | Found 1 cell(s): vol=417.4 Å³
Phase 1 — rank  2/15: spg=216 | Found 1 cell(s): vol=417.4 Å³
Phase 1 — rank  3/15: spg=209 | Found 1 cell(s): vol=417.4 Å³
Phase 1 — rank  4/15: spg=202 | Found 1 cell(s): vol=417.4 Å³
Phase 1 — rank  5/15: spg=196 | Found 1 cell(s): vol=417.4 Å³
Phase 1 — rank  6/15: spg=230 | Found 1 cell(s): vol=1180.5 Å³
Phase 1 — rank  7/15: spg=229 | Found 1 cell(s): vol=1180.5 Å³
Phase 1 — rank  8/15: spg=220 | Found 1 cell(s): vol=1180.5 Å³
Phase 1 — rank  9/15: spg=217 | Found 1 cell(s): vol=1180.5 Å³
Phase 1 — rank 10/15: spg=214 | Found 1 cell(s): vol=1180.5 Å³
Phase 1 — rank 11/15: spg=211 | Found 1 cell(s): vol=1180.5 Å³
Phase 1 — rank 12/15: spg=206 | Found 1 cell(s): vol=1180.5 Å³
Phase 1 — rank 13/15: spg=204 | Found 1 cell(s): vol=1180.5 Å³
Phase 1 — rank 14/15: spg=199 | Found 1 cell(s): vol=1180.5 Å³
Phase 1 — rank 15/15: spg=197 | Found 1 cell(s): vol=1180.5 Å³
Phase 2: ranked 1 (cell, SPG) pair(s) from 15 seed SPG candidates. Volume range: 417.4–417.4 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   417.4       0.0003   7         0        0.037        7.473


[Pair 1/1] vol=417.4 Å³, spg=225, dims=   7.473: 1 WP choices.
WP #1: spg=225, count=23, dof=1, n_wps=2, wyckoff=[['48i'], ['4a']]
ID  1-6: * 52   2  225 Fm-3m          5.95 48i 4a ,  vol=417.4 Å³ 0.985, -7.424, 0.006, 0.007  2.941,  0.999,  0.017, 0.3, 10.3s [best-energy-ok]
ID  2-7: * 52   2  225 Fm-3m          5.95 48i 4a ,  vol=417.4 Å³ 0.985, -7.424, 0.006, 0.007  2.941,  0.999,  0.017, 0.3, 1.7s
Metrics: Wr=2.9409, R2=0.9991, Chi2=0.0170, score=0.3189, accepted=True, E=-7.4239, dE=0.0000

Final refinement results: Wr=2.9409, R2=0.9991, Chi2=0.0170
Best structure saved to 0510/cifs/Match_B12Pu_225.cif
Accepted solution: spg=225, Wr=2.9409, R2=0.9991, Chi2=0.0170, score=0.3189, E=-7.4239, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 2 structures have been explored 

[Pair 1/1] vol=417.4 Å³, spg=225, dims=   7.473: 1 WP choices.
WP #1: spg=225, count=23, dof=1, n_wps=2, wyckoff=[['48i'], ['4a']]
ID  3-6: * 52   2  225 Fm-3m          5.95 48i 4a ,  vol=417.4 Å³ 0.985, -7.424, 0.006, 0.007  2.941,  0.999,  0.017, 0.3, 1.9s [best-energy-ok]
ID  4-7: * 52   2  225 Fm-3m          5.95 48i 4a ,  vol=417.4 Å³ 0.985, -7.424, 0.006, 0.007  2.941,  0.999,  0.017, 0.3, 1.8s
Metrics: Wr=2.9409, R2=0.9991, Chi2=0.0170, score=0.3189, accepted=True, E=-7.4239, dE=0.0000

Final refinement results: Wr=2.9409, R2=0.9991, Chi2=0.0170
Best structure saved to 0510/cifs/Match_B12Pu_225.cif
Accepted solution: spg=225, Wr=2.9409, R2=0.9991, Chi2=0.0170, score=0.3189, E=-7.4239, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 4 structures have been explored 

[Pair 1/1] vol=417.4 Å³, spg=225, dims=   7.473: 1 WP choices.
WP #1: spg=225, count=23, dof=1, n_wps=2, wyckoff=[['48i'], ['4a']]
ID  5-6: * 52   2  225 Fm-3m          5.95 48i 4a ,  vol=417.4 Å³ 0.985, -7.424, 0.006, 0.007  2.941,  0.999,  0.017, 0.3, 2.0s [best-energy-ok]
ID  6-7: * 52   2  225 Fm-3m          5.95 48i 4a ,  vol=417.4 Å³ 0.985, -7.424, 0.006, 0.007  2.941,  0.999,  0.017, 0.3, 1.7s
Metrics: Wr=2.9409, R2=0.9991, Chi2=0.0170, score=0.3189, accepted=True, E=-7.4239, dE=0.0000

Final refinement results: Wr=2.9409, R2=0.9991, Chi2=0.0170
Best structure saved to 0510/cifs/Match_B12Pu_225.cif
Accepted solution: spg=225, Wr=2.9409, R2=0.9991, Chi2=0.0170, score=0.3189, E=-7.4239, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 6 structures have been explored 
Timing breakdown:
  1) SPG + cell inference: 0m 03.6s
  2) Structure inference: 2m 20.4s
  Total: 2m 24.0s
Best solution: spg=225, Wr=2.9409, R2=0.9991, Chi2=0.0170, score=0.3189, E=-7.4239, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: 0.3189