Back to search page

Co8FeS8_225

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

FormulaCo8FeS8

Crystal Systemcubic

Input SG225

Solved SG225

R20.9987

Chi20.0213

Rwp/Wr3.5191

Statusaccepted

Valid Structures10

Candidates2

Total Time3m 55.0s

Download CIF Download PXRD CSV Download Log Download Plot

Search Details

Phase 1 SGs14

Phase 2 Pairs1

Refined Structures4

Refine Failures0

Reached maximum structure limit and Stop further generation.

Log Preview

================================================================================
Run started: 2026-05-11 13:52:34
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/Co8FeS8_225.csv
================================================================================
Per-system run log: 0510/logs/RunLog_Co8FeS8_225.log

Using deterministic pipeline execution.
Phase 1 — rank  1/14: spg=225 | Found 1 cell(s): vol=931.4 Å³
Phase 1 — rank  2/14: spg=216 | Found 1 cell(s): vol=931.4 Å³
Phase 1 — rank  3/14: spg=209 | Found 1 cell(s): vol=931.4 Å³
Phase 1 — rank  4/14: spg=202 | Found 1 cell(s): vol=931.4 Å³
Phase 1 — rank  5/14: spg=196 | Found 1 cell(s): vol=931.4 Å³
Phase 1 — rank  6/14: spg=221 | Found 1 cell(s): vol=931.4 Å³
Phase 1 — rank  7/14: spg=215 | Found 1 cell(s): vol=931.4 Å³
Phase 1 — rank  8/14: spg=208 | Found 1 cell(s): vol=931.4 Å³
Phase 1 — rank  9/14: spg=207 | Found 1 cell(s): vol=931.4 Å³
Phase 1 — rank 10/14: spg=205 | Found 1 cell(s): vol=931.4 Å³
Phase 1 — rank 11/14: spg=201 | Found 1 cell(s): vol=931.4 Å³
Phase 1 — rank 12/14: spg=200 | Found 1 cell(s): vol=931.4 Å³
Phase 1 — rank 13/14: spg=198 | Found 1 cell(s): vol=931.4 Å³
Phase 1 — rank 14/14: spg=195 | Found 1 cell(s): vol=931.4 Å³
Phase 2: ranked 1 (cell, SPG) pair(s) from 14 seed SPG candidates. Volume range: 931.4–931.4 Å³ | Total candidates: 2
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     225   931.4       0.0003   36        0        0.038        9.766


[Pair 1/1] vol=931.4 Å³, spg=225, dims=   9.766: 2 WP choices.
WP #1: spg=225, count=2, dof=2, n_wps=4, wyckoff=[['32f'], ['4b'], ['24e', '8c']]
ID  1-8: * 68   3  225 Fm-3m          5.59 32f 4b 24e 8c ,  vol=931.4 Å³ 0.693, -6.030, 0.111, 0.324
ID  2-13: * 68   3  225 Fm-3m          5.59 32f 4b 24e 8c ,  vol=931.4 Å³ 0.696, -6.033, 0.108, 0.015
ID  3-22: * 68   3  225 Fm-3m          5.59 32f 4b 24e 8c ,  vol=931.4 Å³ 0.981, -6.244, 0.007, 0.057  3.519,  0.999,  0.021, 0.1, 10.5s [best-energy-ok]
ID  4-29: * 68   3  225 Fm-3m          5.59 32f 4b 24e 8c ,  vol=931.4 Å³ 0.696, -6.033, 0.108, 0.015
ID  5-31: * 68   3  225 Fm-3m          5.59 32f 4b 24e 8c ,  vol=931.4 Å³ 0.981, -6.244, 0.007, 0.057  3.519,  0.999,  0.021, 0.1, 2.5s [best-energy-ok]
ID  6-38: * 68   3  225 Fm-3m          5.59 32f 4b 24e 8c ,  vol=931.4 Å³ 0.981, -6.244, 0.007, 0.057  3.519,  0.999,  0.021, 0.1, 2.3s
ID  7-40: * 68   3  225 Fm-3m          5.59 32f 4b 24e 8c ,  vol=931.4 Å³ 0.696, -6.033, 0.108, 0.015
ID  8-44: * 68   3  225 Fm-3m          5.59 32f 4b 24e 8c ,  vol=931.4 Å³ 0.693, -6.030, 0.111, 0.324
ID  9-45: * 68   3  225 Fm-3m          5.59 32f 4b 24e 8c ,  vol=931.4 Å³ 0.981, -6.244, 0.007, 0.057  3.519,  0.999,  0.021, 0.1, 2.3s [best-energy-ok]
ID 10-54: * 68   3  225 Fm-3m          5.59 32f 4b 24e 8c ,  vol=931.4 Å³ 0.696, -6.033, 0.108, 0.015
Metrics: Wr=3.5191, R2=0.9987, Chi2=0.0213, score=0.0862, accepted=True, E=-6.2442, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.5191, R2=0.9987, Chi2=0.0213
Best structure saved to 0510/cifs/Match_Co8FeS8_225.cif
Accepted solution: spg=225, Wr=3.5191, R2=0.9987, Chi2=0.0213, score=0.0862, E=-6.2442, dE=0.0000, 
Good fit found early: spg=225, R2=0.9987, Chi2=0.0213, dE_global=0.0000. Stopping search after pair 1/1 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 0m 06.6s
  2) Structure inference: 3m 48.4s
  Total: 3m 55.0s
Best solution: spg=225, Wr=3.5191, R2=0.9987, Chi2=0.0213, score=0.0862, E=-6.2442, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: 0.0862