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B12CeLa_123

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB12CeLa
Crystal Systemtetragonal
Input SG123
Solved SG225
R20.9981
Chi20.028
Rwp/Wr4.3588
Statusaccepted
Valid Structures10
Candidates3
Total Time2m 26.7s
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Search Details

Phase 1 SGs27
Phase 2 Pairs3
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
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================================================================================
Run started: 2026-05-11 09:15:25
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/B12CeLa_123.csv
================================================================================
Per-system run log: 0510/logs/RunLog_B12CeLa_123.log

Using deterministic pipeline execution.
Phase 1 — rank  1/27: spg=221 | Found 2 cell(s): vol=71.3–201.8 Å³
Phase 1 — rank  2/27: spg=215 | Found 2 cell(s): vol=71.3–201.8 Å³
Phase 1 — rank  3/27: spg=207 | Found 2 cell(s): vol=71.3–201.8 Å³
Phase 1 — rank  4/27: spg=200 | Found 2 cell(s): vol=71.3–201.8 Å³
Phase 1 — rank  5/27: spg=195 | Found 2 cell(s): vol=71.3–201.8 Å³
Phase 1 — rank  6/27: spg=229 | Found 2 cell(s): vol=201.8–570.8 Å³
Phase 1 — rank  7/27: spg=217 | Found 2 cell(s): vol=201.8–570.8 Å³
Phase 1 — rank  8/27: spg=211 | Found 2 cell(s): vol=201.8–570.8 Å³
Phase 1 — rank  9/27: spg=204 | Found 2 cell(s): vol=201.8–570.8 Å³
Phase 1 — rank 10/27: spg=199 | Found 2 cell(s): vol=201.8–570.8 Å³
Phase 1 — rank 11/27: spg=197 | Found 2 cell(s): vol=201.8–570.8 Å³
Phase 1 — rank 12/27: spg=226 | Found 1 cell(s): vol=570.8 Å³
Phase 1 — rank 13/27: spg=225 | Found 1 cell(s): vol=570.8 Å³
Phase 1 — rank 14/27: spg=219 | Found 1 cell(s): vol=570.8 Å³
Phase 1 — rank 15/27: spg=216 | Found 1 cell(s): vol=570.8 Å³
Phase 1 — rank 16/27: spg=209 | Found 1 cell(s): vol=570.8 Å³
Phase 1 — rank 17/27: spg=202 | Found 1 cell(s): vol=570.8 Å³
Phase 1 — rank 18/27: spg=196 | Found 1 cell(s): vol=570.8 Å³
Phase 1 — rank 19/27: spg=206 | Found 1 cell(s): vol=570.8 Å³
Phase 1 — rank 20/27: spg=224 | Found 1 cell(s): vol=201.8 Å³
Phase 1 — rank 21/27: spg=223 | Found 1 cell(s): vol=201.8 Å³
Phase 1 — rank 22/27: spg=222 | Found 1 cell(s): vol=201.8 Å³
Phase 1 — rank 23/27: spg=218 | Found 1 cell(s): vol=201.8 Å³
Phase 1 — rank 24/27: spg=208 | Found 1 cell(s): vol=201.8 Å³
Phase 1 — rank 25/27: spg=201 | Found 1 cell(s): vol=201.8 Å³
Phase 1 — rank 26/27: spg=198 | Found 1 cell(s): vol=201.8 Å³
Phase 1 — rank 27/27: spg=205 | No candidate cells found.
Phase 2: ranked 3 (cell, SPG) pair(s) from 27 seed SPG candidates. Volume range: 71.3–570.8 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     221   71.3        0.0001   4         0        0.007        4.148
2     1     221   201.8       0.0001   5         8        0.040        5.866
3     1     225   570.8       0.0001   8         3        0.056        8.295


[Pair 1/3] vol=71.3 Å³, spg=221, dims=   4.148: 1 WP choices.
WP #1: spg=221, count=2, dof=1, n_wps=3, wyckoff=[['12h'], ['1a'], ['1b']]

[Pair 2/3] vol=201.8 Å³, spg=221, dims=   5.866: 1 WP choices.
WP #1: spg=221, count=2, dof=1, n_wps=3, wyckoff=[['12h'], ['1a'], ['1b']]
ID  1-3: * 14   2  221 Pm-3m          3.36 12h 1a 1b ,  vol=201.8 Å³ 0.755, -6.079, 0.225, 0.063 61.765,  0.609,  5.614, -24.9, 15.9s [best-energy-ok]
ID  2-4: * 14   2  221 Pm-3m          3.36 12h 1a 1b ,  vol=201.8 Å³ 0.755, -6.079, 0.225, 0.063 61.765,  0.609,  5.614, -24.9, 6.4s
Metrics: Wr=61.7649, R2=0.6087, Chi2=5.6145, score=-24.9157, accepted=False, E=-6.0786, dE=0.0000

Final refinement results: Wr=61.7649, R2=0.6087, Chi2=5.6145
Best structure saved to 0510/cifs/Match_B12CeLa_221.cif

[Pair 3/3] vol=570.8 Å³, spg=225, dims=   8.295: 1 WP choices.
WP #1: spg=225, count=21, dof=1, n_wps=3, wyckoff=[['48g'], ['4b'], ['4a']]
ID  3-5: * 56   2  225 Fm-3m          4.76 48g 4b 4a ,  vol=570.8 Å³ 0.982, -7.037, 0.009, 0.041  4.359,  0.998,  0.028, -0.3, 3.2s [best-energy-ok]
ID  4-6: * 56   2  225 Fm-3m          4.76 48g 4b 4a ,  vol=570.8 Å³ 0.982, -7.037, 0.009, 0.041  4.359,  0.998,  0.028, -0.3, 2.4s
ID  5-7: * 56   2  225 Fm-3m          4.76 48g 4b 4a ,  vol=570.8 Å³ 0.982, -7.037, 0.009, 0.041  4.359,  0.998,  0.028, -0.3, 2.3s
ID  6-8: * 56   2  225 Fm-3m          4.76 48g 4b 4a ,  vol=570.8 Å³ 0.982, -7.037, 0.009, 0.041  4.359,  0.998,  0.028, -0.3, 2.2s
Metrics: Wr=4.3588, R2=0.9981, Chi2=0.0280, score=-0.2520, accepted=True, E=-7.0366, dE=0.0000

Final refinement results: Wr=4.3588, R2=0.9981, Chi2=0.0280
Best structure saved to 0510/cifs/Match_B12CeLa_225.cif
Accepted solution: spg=225, Wr=4.3588, R2=0.9981, Chi2=0.0280, score=-0.2520, E=-7.0366, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 6 structures have been explored 

[Pair 1/3] vol=71.3 Å³, spg=221, dims=   4.148: 1 WP choices.
WP #1: spg=221, count=2, dof=1, n_wps=3, wyckoff=[['12h'], ['1a'], ['1b']]

[Pair 2/3] vol=201.8 Å³, spg=221, dims=   5.866: 1 WP choices.
WP #1: spg=221, count=2, dof=1, n_wps=3, wyckoff=[['12h'], ['1a'], ['1b']]
ID  7-3: * 14   2  221 Pm-3m          3.36 12h 1a 1b ,  vol=201.8 Å³ 0.755, -6.079, 0.225, 0.063
ID  8-4: * 14   2  221 Pm-3m          3.36 12h 1a 1b ,  vol=201.8 Å³ 0.755, -6.079, 0.225, 0.063

[Pair 3/3] vol=570.8 Å³, spg=225, dims=   8.295: 1 WP choices.
WP #1: spg=225, count=21, dof=1, n_wps=3, wyckoff=[['48g'], ['4b'], ['4a']]
ID  9-5: * 56   2  225 Fm-3m          4.76 48g 4b 4a ,  vol=570.8 Å³ 0.982, -7.037, 0.009, 0.041  4.359,  0.998,  0.028, -0.3, 2.2s [best-energy-ok]
ID 10-6: * 56   2  225 Fm-3m          4.76 48g 4b 4a ,  vol=570.8 Å³ 0.982, -7.037, 0.009, 0.041  4.359,  0.998,  0.028, -0.3, 2.3s
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Metrics: Wr=4.3588, R2=0.9981, Chi2=0.0280, score=-0.2520, accepted=True, E=-7.0366, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=4.3588, R2=0.9981, Chi2=0.0280
Best structure saved to 0510/cifs/Match_B12CeLa_225.cif
Accepted solution: spg=225, Wr=4.3588, R2=0.9981, Chi2=0.0280, score=-0.2520, E=-7.0366, dE=0.0000, 
Good fit found early: spg=225, R2=0.9981, Chi2=0.0280, dE_global=0.0000. Stopping search after pair 3/3 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 0m 09.6s
  2) Structure inference: 2m 17.1s
  Total: 2m 26.7s
Best solution: spg=225, Wr=4.3588, R2=0.9981, Chi2=0.0280, score=-0.2520, E=-7.0366, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: -0.2520