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AlPm3_221

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAlPm3
Crystal Systemcubic
Input SG221
Solved SG204
R20.9989
Chi20.0138
Rwp/Wr3.3131
Statusaccepted
Valid Structures10
Candidates5
Total Time2m 49.1s
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Search Details

Phase 1 SGs27
Phase 2 Pairs3
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
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================================================================================
Run started: 2026-05-11 08:26:36
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/AlPm3_221.csv
================================================================================
Per-system run log: 0510/logs/RunLog_AlPm3_221.log

Using deterministic pipeline execution.
Phase 1 — rank  1/27: spg=221 | Found 1 cell(s): vol=115.7 Å³
Phase 1 — rank  2/27: spg=215 | Found 1 cell(s): vol=115.7 Å³
Phase 1 — rank  3/27: spg=207 | Found 1 cell(s): vol=115.7 Å³
Phase 1 — rank  4/27: spg=200 | Found 1 cell(s): vol=115.7 Å³
Phase 1 — rank  5/27: spg=195 | Found 1 cell(s): vol=115.7 Å³
Phase 1 — rank  6/27: spg=226 | Found 1 cell(s): vol=925.7 Å³
Phase 1 — rank  7/27: spg=225 | Found 1 cell(s): vol=925.7 Å³
Phase 1 — rank  8/27: spg=219 | Found 1 cell(s): vol=925.7 Å³
Phase 1 — rank  9/27: spg=216 | Found 1 cell(s): vol=925.7 Å³
Phase 1 — rank 10/27: spg=209 | Found 1 cell(s): vol=925.7 Å³
Phase 1 — rank 11/27: spg=202 | Found 1 cell(s): vol=925.7 Å³
Phase 1 — rank 12/27: spg=196 | Found 1 cell(s): vol=925.7 Å³
Phase 1 — rank 13/27: spg=229 | Found 1 cell(s): vol=925.7 Å³
Phase 1 — rank 14/27: spg=217 | Found 1 cell(s): vol=925.7 Å³
Phase 1 — rank 15/27: spg=211 | Found 1 cell(s): vol=925.7 Å³
Phase 1 — rank 16/27: spg=206 | Found 1 cell(s): vol=925.7 Å³
Phase 1 — rank 17/27: spg=204 | Found 1 cell(s): vol=925.7 Å³
Phase 1 — rank 18/27: spg=199 | Found 1 cell(s): vol=925.7 Å³
Phase 1 — rank 19/27: spg=197 | Found 1 cell(s): vol=925.7 Å³
Phase 1 — rank 20/27: spg=224 | No candidate cells found.
Phase 1 — rank 21/27: spg=223 | No candidate cells found.
Phase 1 — rank 22/27: spg=222 | No candidate cells found.
Phase 1 — rank 23/27: spg=218 | No candidate cells found.
Phase 1 — rank 24/27: spg=208 | No candidate cells found.
Phase 1 — rank 25/27: spg=205 | No candidate cells found.
Phase 1 — rank 26/27: spg=201 | No candidate cells found.
Phase 1 — rank 27/27: spg=198 | No candidate cells found.
Phase 2: ranked 3 (cell, SPG) pair(s) from 27 seed SPG candidates. Volume range: 115.7–925.7 Å³ | Total candidates: 5
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   115.7       0.0003   0         0        0.014        4.873
2     1     225   925.7       0.0003   9         3        0.245        9.746
3     2     204   925.7       0.0003   36        6        0.650        9.746


[Pair 1/3] vol=115.7 Å³, spg=221, dims=   4.873: 2 WP choices.
WP #1: spg=221, count=2, dof=0, n_wps=2, wyckoff=[['1b'], ['3c']]
ID  1-1: *  4   1  221 Pm-3m          6.63 1b 3c ,  vol=115.7 Å³ 0.953, -2.305, 0.191, 0.000 12.582,  0.984,  0.199, -3.6, 21.4s [best-energy-ok]
Metrics: Wr=12.5816, R2=0.9839, Chi2=0.1992, score=-3.5967, accepted=False, E=-2.3054, dE=0.0000

Final refinement results: Wr=12.5816, R2=0.9839, Chi2=0.1992
Best structure saved to 0510/cifs/Match_AlPm3_221.cif
WP #2: spg=221, count=24, dof=0, n_wps=2, wyckoff=[['1b'], ['3d']]
ID  2-1: *  4   1  221 Pm-3m          6.63 1b 3d ,  vol=115.7 Å³ 0.986, -4.665, 0.002, 0.000  3.320,  0.999,  0.014, 0.2, 2.3s [best-energy-ok]
Metrics: Wr=3.3202, R2=0.9989, Chi2=0.0139, score=0.1675, accepted=True, E=-4.6647, dE=0.0000

Final refinement results: Wr=3.3202, R2=0.9989, Chi2=0.0139
Best structure saved to 0510/cifs/Match_AlPm3_221.cif
Accepted solution: spg=221, Wr=3.3202, R2=0.9989, Chi2=0.0139, score=0.1675, E=-4.6647, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 2 structures have been explored 

[Pair 2/3] vol=925.7 Å³, spg=225, dims=   9.746: 1 WP choices.
WP #1: spg=225, count=1, dof=1, n_wps=3, wyckoff=[['4b', '4a'], ['24e']]
ID  3-3: * 32   2  225 Fm-3m          6.63 4b 4a 24e ,  vol=925.7 Å³ 0.953, -2.305, 0.191, 0.042 13.203,  0.982,  0.219, -3.9, 8.1s
ID  4-4: * 32   2  225 Fm-3m          6.63 4b 4a 24e ,  vol=925.7 Å³ 0.953, -2.305, 0.191, 0.042 13.203,  0.982,  0.219, -3.9, 7.9s

[Pair 3/3] vol=925.7 Å³, spg=204, dims=   9.746: 2 WP choices.
WP #1: spg=204, count=1, dof=2, n_wps=3, wyckoff=[['6b', '2a'], ['24g']]
ID  5-4: * 32   3  204 Im-3           6.63 6b 2a 24g ,  vol=925.7 Å³ 0.986, -4.664, 0.002, 0.048  3.313,  0.999,  0.014, 0.2, 2.9s [best-energy-ok]
ID  6-5: * 32   3  204 Im-3           6.63 6b 2a 24g ,  vol=925.7 Å³ 0.915, -4.636, 0.006, 0.354  3.318,  0.999,  0.014, 0.2, 2.7s
ID  7-8: * 32   3  204 Im-3           6.63 6b 2a 24g ,  vol=925.7 Å³ 0.986, -4.665, 0.002, 0.010  3.459,  0.999,  0.015, 0.1, 2.4s
ID  8-11: * 32   3  204 Im-3           6.63 6b 2a 24g ,  vol=925.7 Å³ 0.986, -4.664, 0.002, 0.048  3.313,  0.999,  0.014, 0.2, 2.9s
ID  9-13: * 32   3  204 Im-3           6.63 6b 2a 24g ,  vol=925.7 Å³ 0.979, -4.660, 0.000, 0.129  3.314,  0.999,  0.014, 0.2, 3.1s
ID 10-14: * 32   3  204 Im-3           6.63 6b 2a 24g ,  vol=925.7 Å³ 0.910, -4.636, 0.006, 0.348  3.317,  0.999,  0.014, 0.2, 2.7s
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Metrics: Wr=3.3131, R2=0.9989, Chi2=0.0138, score=0.1703, accepted=True, E=-4.6643, dE=0.0004
Early stop: excellent solution found.

Final refinement results: Wr=3.3131, R2=0.9989, Chi2=0.0138
Best structure saved to 0510/cifs/Match_AlPm3_204.cif
Accepted solution: spg=204, Wr=3.3131, R2=0.9989, Chi2=0.0138, score=0.1703, E=-4.6643, dE=0.0004, 
Good fit found early: spg=204, R2=0.9989, Chi2=0.0138, dE_global=0.0004. 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 08.5s
  2) Structure inference: 2m 40.6s
  Total: 2m 49.1s
Best solution: spg=204, Wr=3.3131, R2=0.9989, Chi2=0.0138, score=0.1703, E=-4.6643, dE=0.0004, 
Return best result in spg=204.
Best inferred-SG score observed: 0.1703