Back to search page
AlCSm3_221

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

FormulaAlCSm3
Crystal Systemcubic
Input SG221
Solved SG225
R20.9986
Chi20.0169
Rwp/Wr3.7169
Statusaccepted
Valid Structures10
Candidates7
Total Time1m 56.5s
Download CIF Download PXRD CSV Download Log Download Plot
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 08:14:27
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/AlCSm3_221.csv
================================================================================
Per-system run log: 0510/logs/RunLog_AlCSm3_221.log

Using deterministic pipeline execution.
Phase 1 — rank  1/27: spg=221 | Found 1 cell(s): vol=126.9 Å³
Phase 1 — rank  2/27: spg=215 | Found 1 cell(s): vol=126.9 Å³
Phase 1 — rank  3/27: spg=207 | Found 1 cell(s): vol=126.9 Å³
Phase 1 — rank  4/27: spg=200 | Found 1 cell(s): vol=126.9 Å³
Phase 1 — rank  5/27: spg=195 | Found 1 cell(s): vol=126.9 Å³
Phase 1 — rank  6/27: spg=226 | Found 1 cell(s): vol=1015.3 Å³
Phase 1 — rank  7/27: spg=225 | Found 1 cell(s): vol=1015.3 Å³
Phase 1 — rank  8/27: spg=219 | Found 1 cell(s): vol=1015.3 Å³
Phase 1 — rank  9/27: spg=216 | Found 1 cell(s): vol=1015.3 Å³
Phase 1 — rank 10/27: spg=209 | Found 1 cell(s): vol=1015.3 Å³
Phase 1 — rank 11/27: spg=202 | Found 1 cell(s): vol=1015.3 Å³
Phase 1 — rank 12/27: spg=196 | Found 1 cell(s): vol=1015.3 Å³
Phase 1 — rank 13/27: spg=229 | Found 1 cell(s): vol=1015.3 Å³
Phase 1 — rank 14/27: spg=217 | Found 1 cell(s): vol=1015.3 Å³
Phase 1 — rank 15/27: spg=211 | Found 1 cell(s): vol=1015.3 Å³
Phase 1 — rank 16/27: spg=206 | Found 1 cell(s): vol=1015.3 Å³
Phase 1 — rank 17/27: spg=204 | Found 1 cell(s): vol=1015.3 Å³
Phase 1 — rank 18/27: spg=199 | Found 1 cell(s): vol=1015.3 Å³
Phase 1 — rank 19/27: spg=197 | Found 1 cell(s): vol=1015.3 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: 126.9–1015.3 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   126.9       0.0001   0         0        0.010        5.025
2     2     225   1015.3      0.0001   20        3        0.241       10.051
3     1     199   1015.3      0.0001   40        6        0.450       10.051
4     2     204   1015.3      0.0001   40        6        0.450       10.051


[Pair 1/4] vol=126.9 Å³, spg=221, dims=   5.025: 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          6.41 1b 1a 3d ,  vol=126.9 Å³ 0.986, -5.679, 0.001, 0.000  3.717,  0.999,  0.017, 0.0, 6.8s [best-energy-ok]
Metrics: Wr=3.7169, R2=0.9986, Chi2=0.0169, score=0.0077, accepted=True, E=-5.6794, dE=0.0000

Final refinement results: Wr=3.7169, R2=0.9986, Chi2=0.0169
Best structure saved to 0510/cifs/Match_AlCSm3_221.cif
Accepted solution: spg=221, Wr=3.7169, R2=0.9986, Chi2=0.0169, score=0.0077, E=-5.6794, 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          6.41 1a 1b 3d ,  vol=126.9 Å³ 0.977, -3.687, 0.103, 0.000  9.944,  0.990,  0.121, -2.5, 1.6s
Accepted solution: spg=221, Wr=3.7169, R2=0.9986, Chi2=0.0169, score=0.0077, E=-5.6794, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 2 structures have been explored 

[Pair 2/4] vol=1015.3 Å³, spg=225, dims=  10.051: 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          6.41 8c 4b 4a 24e ,  vol=1015.3 Å³ 0.986, -5.679, 0.001, 0.005  3.832,  0.999,  0.018, -0.0, 2.1s [best-energy-ok]
ID  4-4: * 40   2  225 Fm-3m          6.41 8c 4b 4a 24e ,  vol=1015.3 Å³ 0.986, -5.679, 0.001, 0.005  3.832,  0.999,  0.018, -0.0, 2.1s
ID  5-9: * 40   2  225 Fm-3m          6.41 8c 4b 4a 24e ,  vol=1015.3 Å³ 0.986, -5.679, 0.001, 0.005  3.832,  0.999,  0.018, -0.0, 2.2s
ID  6-10: * 40   2  225 Fm-3m          6.41 8c 4b 4a 24e ,  vol=1015.3 Å³ 0.986, -5.679, 0.001, 0.005  3.832,  0.999,  0.018, -0.0, 2.2s
Metrics: Wr=3.8325, R2=0.9985, Chi2=0.0180, score=-0.0388, accepted=True, E=-5.6794, dE=0.0000

Final refinement results: Wr=3.8325, R2=0.9985, Chi2=0.0180
Best structure saved to 0510/cifs/Match_AlCSm3_225.cif
Accepted solution: spg=225, Wr=3.8325, R2=0.9985, Chi2=0.0180, score=-0.0388, E=-5.6794, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 6 structures have been explored 
WP #2: spg=225, count=27, dof=1, n_wps=4, wyckoff=[['4b', '4a'], ['8c'], ['24e']]
ID  7-3: * 40   2  225 Fm-3m          6.41 4b 4a 8c 24e ,  vol=1015.3 Å³ 0.977, -3.686, 0.103, 0.381 100.000, -1.754, 33.071, -49.2, 1.9s
ID  8-4: * 40   2  225 Fm-3m          6.41 4b 4a 8c 24e ,  vol=1015.3 Å³ 0.977, -3.686, 0.103, 0.381 100.000, -1.754, 33.071, -49.2, 2.0s
ID  9-9: * 40   2  225 Fm-3m          6.41 4b 4a 8c 24e ,  vol=1015.3 Å³ 0.977, -3.686, 0.103, 0.381 100.000, -1.754, 33.071, -49.2, 1.9s
ID 10-10: * 40   2  225 Fm-3m          6.41 4b 4a 8c 24e ,  vol=1015.3 Å³ 0.977, -3.686, 0.103, 0.381 100.000, -1.754, 33.071, -49.2, 2.1s
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Accepted solution: spg=225, Wr=3.8325, R2=0.9985, Chi2=0.0180, score=-0.0388, E=-5.6794, dE=0.0000, 
Good fit found early: spg=225, R2=0.9985, Chi2=0.0180, dE_global=0.0000. Stopping search after pair 2/4 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 0m 08.4s
  2) Structure inference: 1m 48.1s
  Total: 1m 56.5s
Best solution: spg=221, Wr=3.7169, R2=0.9986, Chi2=0.0169, score=0.0077, E=-5.6794, dE=0.0000, 
Return best result in spg=221.
Best inferred-SG score observed: 0.0077