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As3Pu_221

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAs3Pu
Crystal Systemcubic
Input SG221
Solved SG204
R20.9988
Chi20.0143
Rwp/Wr3.3874
Statusaccepted
Valid Structures10
Candidates6
Total Time2m 17.1s
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Search Details

Phase 1 SGs27
Phase 2 Pairs4
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
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================================================================================
Run started: 2026-05-11 08:33:23
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/As3Pu_221.csv
================================================================================
Per-system run log: 0510/logs/RunLog_As3Pu_221.log

Using deterministic pipeline execution.
Phase 1 — rank  1/27: spg=221 | Found 2 cell(s): vol=79.4–224.6 Å³
Phase 1 — rank  2/27: spg=215 | Found 2 cell(s): vol=79.4–224.6 Å³
Phase 1 — rank  3/27: spg=207 | Found 2 cell(s): vol=79.4–224.6 Å³
Phase 1 — rank  4/27: spg=200 | Found 2 cell(s): vol=79.4–224.6 Å³
Phase 1 — rank  5/27: spg=195 | Found 2 cell(s): vol=79.4–224.6 Å³
Phase 1 — rank  6/27: spg=229 | Found 2 cell(s): vol=224.6–635.4 Å³
Phase 1 — rank  7/27: spg=217 | Found 2 cell(s): vol=224.6–635.4 Å³
Phase 1 — rank  8/27: spg=211 | Found 2 cell(s): vol=224.6–635.4 Å³
Phase 1 — rank  9/27: spg=204 | Found 2 cell(s): vol=224.6–635.4 Å³
Phase 1 — rank 10/27: spg=199 | Found 2 cell(s): vol=224.6–635.4 Å³
Phase 1 — rank 11/27: spg=197 | Found 2 cell(s): vol=224.6–635.4 Å³
Phase 1 — rank 12/27: spg=226 | Found 1 cell(s): vol=635.4 Å³
Phase 1 — rank 13/27: spg=225 | Found 1 cell(s): vol=635.4 Å³
Phase 1 — rank 14/27: spg=219 | Found 1 cell(s): vol=635.4 Å³
Phase 1 — rank 15/27: spg=216 | Found 1 cell(s): vol=635.4 Å³
Phase 1 — rank 16/27: spg=209 | Found 1 cell(s): vol=635.4 Å³
Phase 1 — rank 17/27: spg=202 | Found 1 cell(s): vol=635.4 Å³
Phase 1 — rank 18/27: spg=196 | Found 1 cell(s): vol=635.4 Å³
Phase 1 — rank 19/27: spg=206 | Found 1 cell(s): vol=635.4 Å³
Phase 1 — rank 20/27: spg=224 | Found 1 cell(s): vol=224.6 Å³
Phase 1 — rank 21/27: spg=223 | Found 1 cell(s): vol=224.6 Å³
Phase 1 — rank 22/27: spg=222 | Found 1 cell(s): vol=224.6 Å³
Phase 1 — rank 23/27: spg=218 | Found 1 cell(s): vol=224.6 Å³
Phase 1 — rank 24/27: spg=208 | Found 1 cell(s): vol=224.6 Å³
Phase 1 — rank 25/27: spg=201 | Found 1 cell(s): vol=224.6 Å³
Phase 1 — rank 26/27: spg=198 | Found 1 cell(s): vol=224.6 Å³
Phase 1 — rank 27/27: spg=205 | No candidate cells found.
Phase 2: ranked 4 (cell, SPG) pair(s) from 27 seed SPG candidates. Volume range: 79.4–635.4 Å³ | Total candidates: 6
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     2     221   79.4        0.0001   0         0        0.009        4.298
2     1     221   224.6       0.0001   6         8        0.109        6.079
3     1     225   635.4       0.0001   8         3        0.141        8.597
4     2     204   635.4       0.0001   32        6        0.373        8.597


[Pair 1/4] vol=79.4 Å³, spg=221, dims=   4.298: 2 WP choices.
WP #1: spg=221, count=2, dof=0, n_wps=2, wyckoff=[['3c'], ['1b']]
WP #2: spg=221, count=24, dof=0, n_wps=2, wyckoff=[['3d'], ['1b']]
ID  1-1: *  4   1  221 Pm-3m          9.80 3d 1b ,  vol=79.4 Å³ 0.987, -7.499, 0.008, 0.000  3.397,  0.999,  0.014, 0.1, 14.5s [best-energy-ok]
Metrics: Wr=3.3971, R2=0.9988, Chi2=0.0144, score=0.1365, accepted=True, E=-7.4990, dE=0.0000

Final refinement results: Wr=3.3971, R2=0.9988, Chi2=0.0144
Best structure saved to 0510/cifs/Match_As3Pu_221.cif
Accepted solution: spg=221, Wr=3.3971, R2=0.9988, Chi2=0.0144, score=0.1365, E=-7.4990, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 1 structures have been explored 

[Pair 2/4] vol=224.6 Å³, spg=221, dims=   6.079: 1 WP choices.
WP #1: spg=221, count=1, dof=1, n_wps=3, wyckoff=[['8g', '1b'], ['3c']]
ID  2-4: * 12   2  221 Pm-3m         10.40 8g 1b 3c ,  vol=224.6 Å³ 0.404, -7.377, 0.123, 0.040
ID  3-5: * 12   2  221 Pm-3m         10.40 8g 1b 3c ,  vol=224.6 Å³ 0.404, -7.377, 0.123, 0.040

[Pair 3/4] vol=635.4 Å³, spg=225, dims=   8.597: 1 WP choices.
WP #1: spg=225, count=1, dof=1, n_wps=3, wyckoff=[['24e'], ['4b', '4a']]

[Pair 4/4] vol=635.4 Å³, spg=204, dims=   8.597: 2 WP choices.
WP #1: spg=204, count=1, dof=2, n_wps=3, wyckoff=[['24g'], ['6b', '2a']]
ID  4-3: * 32   3  204 Im-3           9.80 24g 6b 2a ,  vol=635.4 Å³ 0.987, -7.498, 0.008, 0.069  3.387,  0.999,  0.014, 0.1, 2.9s [best-energy-ok]
ID  5-4: * 32   3  204 Im-3           9.80 24g 6b 2a ,  vol=635.4 Å³ 0.987, -7.499, 0.008, 0.000  3.396,  0.999,  0.014, 0.1, 2.0s
ID  6-11: * 32   3  204 Im-3           9.80 24g 6b 2a ,  vol=635.4 Å³ 0.987, -7.499, 0.008, 0.000  3.396,  0.999,  0.014, 0.1, 2.0s
ID  7-13: * 32   3  204 Im-3           9.80 24g 6b 2a ,  vol=635.4 Å³ 0.987, -7.498, 0.008, 0.069  3.387,  0.999,  0.014, 0.1, 2.6s
ID  8-20: * 32   3  204 Im-3           9.80 24g 6b 2a ,  vol=635.4 Å³ 0.987, -7.499, 0.008, 0.000  3.396,  0.999,  0.014, 0.1, 1.7s
ID  9-27: * 32   3  204 Im-3           9.80 24g 6b 2a ,  vol=635.4 Å³ 0.987, -7.499, 0.008, 0.000  3.396,  0.999,  0.014, 0.1, 2.0s
ID 10-28: * 32   3  204 Im-3           9.80 24g 6b 2a ,  vol=635.4 Å³ 0.987, -7.497, 0.007, 0.063  3.413,  0.999,  0.015, 0.1, 3.5s
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Metrics: Wr=3.3874, R2=0.9988, Chi2=0.0143, score=0.1404, accepted=True, E=-7.4975, dE=0.0015
Early stop: excellent solution found.

Final refinement results: Wr=3.3874, R2=0.9988, Chi2=0.0143
Best structure saved to 0510/cifs/Match_As3Pu_204.cif
Accepted solution: spg=204, Wr=3.3874, R2=0.9988, Chi2=0.0143, score=0.1404, E=-7.4975, dE=0.0015, 
Good fit found early: spg=204, R2=0.9988, Chi2=0.0143, dE_global=0.0015. Stopping search after pair 4/4 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 07.5s
  Total: 2m 17.1s
Best solution: spg=204, Wr=3.3874, R2=0.9988, Chi2=0.0143, score=0.1404, E=-7.4975, dE=0.0015, 
Return best result in spg=204.
Best inferred-SG score observed: 0.1404