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As5Re4S4_216

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAs5Re4S4

Crystal Systemcubic

Input SG216

Solved SG216

R20.9986

Chi20.0205

Rwp/Wr3.6375

Statusaccepted

Valid Structures10

Candidates1

Total Time4m 59.3s

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Search Details

Phase 1 SGs14

Phase 2 Pairs1

Refined Structures10

Refine Failures0

Reached maximum structure limit and Stop further generation.

Log Preview

================================================================================
Run started: 2026-05-11 08:40:10
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/As5Re4S4_216.csv
================================================================================
Per-system run log: 0510/logs/RunLog_As5Re4S4_216.log

Using deterministic pipeline execution.
Phase 1 — rank  1/14: spg=225 | Found 1 cell(s): vol=1008.8 Å³
Phase 1 — rank  2/14: spg=216 | Found 1 cell(s): vol=1008.8 Å³
Phase 1 — rank  3/14: spg=209 | Found 1 cell(s): vol=1008.8 Å³
Phase 1 — rank  4/14: spg=202 | Found 1 cell(s): vol=1008.8 Å³
Phase 1 — rank  5/14: spg=196 | Found 1 cell(s): vol=1008.8 Å³
Phase 1 — rank  6/14: spg=221 | Found 1 cell(s): vol=1008.8 Å³
Phase 1 — rank  7/14: spg=215 | Found 1 cell(s): vol=1008.8 Å³
Phase 1 — rank  8/14: spg=208 | Found 1 cell(s): vol=1008.8 Å³
Phase 1 — rank  9/14: spg=207 | Found 1 cell(s): vol=1008.8 Å³
Phase 1 — rank 10/14: spg=205 | Found 1 cell(s): vol=1008.8 Å³
Phase 1 — rank 11/14: spg=201 | Found 1 cell(s): vol=1008.8 Å³
Phase 1 — rank 12/14: spg=200 | Found 1 cell(s): vol=1008.8 Å³
Phase 1 — rank 13/14: spg=198 | Found 1 cell(s): vol=1008.8 Å³
Phase 1 — rank 14/14: spg=195 | Found 1 cell(s): vol=1008.8 Å³
Phase 2: ranked 1 (cell, SPG) pair(s) from 14 seed SPG candidates. Volume range: 1008.8–1008.8 Å³ | Total candidates: 1
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     1     216   1008.8      0.0003   30        0        0.038       10.029


[Pair 1/1] vol=1008.8 Å³, spg=216, dims=  10.029: 1 WP choices.
WP #1: spg=216, count=1, dof=3, n_wps=4, wyckoff=[['16e', '4a'], ['16e'], ['16e']]
ID  1-20: * 52   4  216 F-43m          8.22 16e 4a 16e 16e ,  vol=1008.8 Å³ 0.773, -5.936, 0.072, 0.355 67.210,  0.537,  6.994, -27.5, 15.4s [best-energy-ok]
ID  2-30: * 52   4  216 F-43m          8.22 16e 4a 16e 16e ,  vol=1008.8 Å³ 0.961, -6.450, 0.037, 0.057 15.162,  0.976,  0.356, -4.7, 2.5s [best-energy-ok]
ID  3-37: * 52   4  216 F-43m          8.22 16e 4a 16e 16e ,  vol=1008.8 Å³ 0.801, -6.613, 0.033, 0.390 63.863,  0.582,  6.315, -25.9, 2.3s
ID  4-38: * 52   4  216 F-43m          8.22 16e 4a 16e 16e ,  vol=1008.8 Å³ 0.906, -6.927, 0.005, 0.206 17.764,  0.968,  0.489, -5.8, 2.3s
ID  5-47: * 52   4  216 F-43m          8.22 16e 4a 16e 16e ,  vol=1008.8 Å³ 0.985, -7.220, 0.009, 0.412  3.642,  0.999,  0.021, 0.0, 2.8s [best-energy-ok]
ID  6-56: * 52   4  216 F-43m          8.22 16e 4a 16e 16e ,  vol=1008.8 Å³ 0.841, -6.151, 0.057, 0.451 56.688,  0.671,  4.976, -22.7, 1.6s
ID  7-60: * 52   4  216 F-43m          8.22 16e 4a 16e 16e ,  vol=1008.8 Å³ 0.955, -7.102, 0.023, 0.038  5.508,  0.997,  0.047, -0.7, 2.9s
ID  8-78: * 52   4  216 F-43m          8.22 16e 4a 16e 16e ,  vol=1008.8 Å³ 0.952, -7.102, 0.021, 0.036  6.187,  0.996,  0.059, -1.0, 2.2s
ID  9-83: * 52   4  216 F-43m          8.22 16e 4a 16e 16e ,  vol=1008.8 Å³ 0.849, -6.188, 0.021, 0.043 55.729,  0.682,  4.809, -22.2, 1.5s
ID 10-85: * 52   4  216 F-43m          8.22 16e 4a 16e 16e ,  vol=1008.8 Å³ 0.986, -7.225, 0.004, 0.045  3.638,  0.999,  0.020, 0.0, 2.7s [best-energy-ok]
Metrics: Wr=3.6375, R2=0.9986, Chi2=0.0205, score=0.0389, accepted=True, E=-7.2250, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.6375, R2=0.9986, Chi2=0.0205
Best structure saved to 0510/cifs/Match_As5Re4S4_216.cif
Accepted solution: spg=216, Wr=3.6375, R2=0.9986, Chi2=0.0205, score=0.0389, E=-7.2250, dE=0.0000, 
Good fit found early: spg=216, R2=0.9986, Chi2=0.0205, 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 06.3s
  2) Structure inference: 4m 53.0s
  Total: 4m 59.3s
Best solution: spg=216, Wr=3.6375, R2=0.9986, Chi2=0.0205, score=0.0389, E=-7.2250, dE=0.0000, 
Return best result in spg=216.
Best inferred-SG score observed: 0.0389