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AlNTb3_221

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAlNTb3
Crystal Systemcubic
Input SG221
Solved SG199
R20.9988
Chi20.0156
Rwp/Wr3.4223
Statusaccepted
Valid Structures10
Candidates7
Total Time3m 36.6s
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Search Details

Phase 1 SGs27
Phase 2 Pairs4
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

================================================================================
Run started: 2026-05-11 08:26:36
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/AlNTb3_221.csv
================================================================================
Per-system run log: 0510/logs/RunLog_AlNTb3_221.log

Using deterministic pipeline execution.
Phase 1 — rank  1/27: spg=221 | Found 1 cell(s): vol=111.0 Å³
Phase 1 — rank  2/27: spg=215 | Found 1 cell(s): vol=111.0 Å³
Phase 1 — rank  3/27: spg=207 | Found 1 cell(s): vol=111.0 Å³
Phase 1 — rank  4/27: spg=200 | Found 1 cell(s): vol=111.0 Å³
Phase 1 — rank  5/27: spg=195 | Found 1 cell(s): vol=111.0 Å³
Phase 1 — rank  6/27: spg=226 | Found 1 cell(s): vol=887.6 Å³
Phase 1 — rank  7/27: spg=225 | Found 1 cell(s): vol=887.6 Å³
Phase 1 — rank  8/27: spg=219 | Found 1 cell(s): vol=887.6 Å³
Phase 1 — rank  9/27: spg=216 | Found 1 cell(s): vol=887.6 Å³
Phase 1 — rank 10/27: spg=209 | Found 1 cell(s): vol=887.6 Å³
Phase 1 — rank 11/27: spg=202 | Found 1 cell(s): vol=887.6 Å³
Phase 1 — rank 12/27: spg=196 | Found 1 cell(s): vol=887.6 Å³
Phase 1 — rank 13/27: spg=229 | Found 1 cell(s): vol=887.6 Å³
Phase 1 — rank 14/27: spg=217 | Found 1 cell(s): vol=887.6 Å³
Phase 1 — rank 15/27: spg=211 | Found 1 cell(s): vol=887.6 Å³
Phase 1 — rank 16/27: spg=206 | Found 1 cell(s): vol=887.6 Å³
Phase 1 — rank 17/27: spg=204 | Found 1 cell(s): vol=887.6 Å³
Phase 1 — rank 18/27: spg=199 | Found 1 cell(s): vol=887.6 Å³
Phase 1 — rank 19/27: spg=197 | Found 1 cell(s): vol=887.6 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 4 (cell, SPG) pair(s) from 27 seed SPG candidates. Volume range: 111.0–887.6 Å³ | Total candidates: 7
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   111.0       0.0002   0         0        0.012        4.805
2     2     225   887.6       0.0002   18        3        0.276        9.610
3     1     199   887.6       0.0002   36        6        0.517        9.610
4     2     204   887.6       0.0002   36        6        0.517        9.610


[Pair 1/4] vol=111.0 Å³, spg=221, dims=   4.805: 2 WP choices.
WP #1: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['1b'], ['1a'], ['3d']]
ID  1-1: *  5   1  221 Pm-3m          7.75 1b 1a 3d ,  vol=111.0 Å³ 0.987, -6.102, 0.005, 0.000  3.439,  0.999,  0.016, 0.1, 19.1s [best-energy-ok]
Metrics: Wr=3.4390, R2=0.9988, Chi2=0.0158, score=0.1195, accepted=True, E=-6.1018, dE=0.0000

Final refinement results: Wr=3.4390, R2=0.9988, Chi2=0.0158
Best structure saved to 0510/cifs/Match_AlNTb3_221.cif
Accepted solution: spg=221, Wr=3.4390, R2=0.9988, Chi2=0.0158, score=0.1195, E=-6.1018, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 1 structures have been explored 
WP #2: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['1a'], ['1b'], ['3d']]
ID  2-1: *  5   1  221 Pm-3m          7.75 1a 1b 3d ,  vol=111.0 Å³ 0.981, -3.374, 0.191, 0.000 10.275,  0.989,  0.141, -2.7, 2.6s
Accepted solution: spg=221, Wr=3.4390, R2=0.9988, Chi2=0.0158, score=0.1195, E=-6.1018, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 2 structures have been explored 

[Pair 2/4] vol=887.6 Å³, spg=225, dims=   9.610: 2 WP choices.
WP #1: spg=225, count=27, dof=1, n_wps=4, wyckoff=[['8c'], ['4b', '4a'], ['24e']]
ID  3-3: * 40   2  225 Fm-3m          7.75 8c 4b 4a 24e ,  vol=887.6 Å³ 0.987, -6.102, 0.005, 0.074  3.441,  0.999,  0.016, 0.1, 2.7s [best-energy-ok]
ID  4-4: * 40   2  225 Fm-3m          7.75 8c 4b 4a 24e ,  vol=887.6 Å³ 0.987, -6.102, 0.005, 0.074  3.441,  0.999,  0.016, 0.1, 2.7s
Metrics: Wr=3.4407, R2=0.9988, Chi2=0.0158, score=0.1188, accepted=True, E=-6.1017, dE=0.0001

Final refinement results: Wr=3.4407, R2=0.9988, Chi2=0.0158
Best structure saved to 0510/cifs/Match_AlNTb3_225.cif
Accepted solution: spg=225, Wr=3.4407, R2=0.9988, Chi2=0.0158, score=0.1188, E=-6.1017, dE=0.0001, 
Good fit found for spg=225, but skipping early stop because only 4 structures have been explored 
WP #2: spg=225, count=27, dof=1, n_wps=4, wyckoff=[['4b', '4a'], ['8c'], ['24e']]
ID  5-3: * 40   2  225 Fm-3m          7.75 4b 4a 8c 24e ,  vol=887.6 Å³ 0.981, -3.374, 0.191, 0.039  6.247,  0.996,  0.052, -1.0, 2.8s
ID  6-4: * 40   2  225 Fm-3m          7.75 4b 4a 8c 24e ,  vol=887.6 Å³ 0.981, -3.374, 0.191, 0.039  6.247,  0.996,  0.052, -1.0, 2.9s
Accepted solution: spg=225, Wr=3.4407, R2=0.9988, Chi2=0.0158, score=0.1188, E=-6.1017, dE=0.0001, 
Good fit found for spg=225, but skipping early stop because only 6 structures have been explored 

[Pair 3/4] vol=887.6 Å³, spg=199, dims=   9.610: 1 WP choices.
WP #1: spg=199, count=4, dof=4, n_wps=4, wyckoff=[['8a'], ['8a'], ['12b', '12b']]
ID  7-3: * 40   5  199 I213           7.75 8a 8a 12b 12b ,  vol=887.6 Å³ 0.987, -6.101, 0.005, 0.099  3.422,  0.999,  0.016, 0.1, 3.2s [best-energy-ok]
ID  8-7: * 40   5  199 I213           7.75 8a 8a 12b 12b ,  vol=887.6 Å³ 0.987, -6.101, 0.005, 0.080  3.439,  0.999,  0.016, 0.1, 3.2s
ID  9-9: * 40   5  199 I213           7.75 8a 8a 12b 12b ,  vol=887.6 Å³ 0.987, -6.101, 0.005, 0.093  3.427,  0.999,  0.016, 0.1, 3.4s
ID 10-12: * 40   5  199 I213           7.75 8a 8a 12b 12b ,  vol=887.6 Å³ 0.987, -6.101, 0.005, 0.085  3.437,  0.999,  0.016, 0.1, 3.1s
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Metrics: Wr=3.4223, R2=0.9988, Chi2=0.0156, score=0.1262, accepted=True, E=-6.1011, dE=0.0007
Early stop: excellent solution found.

Final refinement results: Wr=3.4223, R2=0.9988, Chi2=0.0156
Best structure saved to 0510/cifs/Match_AlNTb3_199.cif
Accepted solution: spg=199, Wr=3.4223, R2=0.9988, Chi2=0.0156, score=0.1262, E=-6.1011, dE=0.0007, 
Good fit found early: spg=199, R2=0.9988, Chi2=0.0156, dE_global=0.0007. Stopping search after pair 3/4 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: 3m 28.0s
  Total: 3m 36.6s
Best solution: spg=199, Wr=3.4223, R2=0.9988, Chi2=0.0156, score=0.1262, E=-6.1011, dE=0.0007, 
Return best result in spg=199.
Best inferred-SG score observed: 0.1262