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O6RbTa2_46

Solved Structure

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Run Summary

FormulaO6RbTa2
Crystal Systemorthorhombic
Input SG46
Solved SG227
R20.983
Chi20.3423
Rwp/Wr12.8557
Statusbest_result
Valid Structures6
Candidates1
Total Time2m 51.5s
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Search Details

Phase 1 SGs19
Phase 2 Pairs1
Refined Structures6
Refine Failures0
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================================================================================
Run started: 2026-05-11 22:00:53
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/O6RbTa2_46.csv
================================================================================
Per-system run log: 0510/logs/RunLog_O6RbTa2_46.log

Using deterministic pipeline execution.
Phase 1 — rank  1/19: spg=227 | Found 1 cell(s): vol=1199.8 Å³
Phase 1 — rank  2/19: spg=225 | Found 1 cell(s): vol=1199.8 Å³
Phase 1 — rank  3/19: spg=216 | Found 1 cell(s): vol=1199.8 Å³
Phase 1 — rank  4/19: spg=210 | Found 1 cell(s): vol=1199.8 Å³
Phase 1 — rank  5/19: spg=209 | Found 1 cell(s): vol=1199.8 Å³
Phase 1 — rank  6/19: spg=203 | Found 1 cell(s): vol=1199.8 Å³
Phase 1 — rank  7/19: spg=202 | Found 1 cell(s): vol=1199.8 Å³
Phase 1 — rank  8/19: spg=196 | Found 1 cell(s): vol=1199.8 Å³
Phase 1 — rank  9/19: spg=221 | Found 1 cell(s): vol=1199.8 Å³
Phase 1 — rank 10/19: spg=215 | Found 1 cell(s): vol=1199.8 Å³
Phase 1 — rank 11/19: spg=213 | Found 1 cell(s): vol=1199.8 Å³
Phase 1 — rank 12/19: spg=212 | Found 1 cell(s): vol=1199.8 Å³
Phase 1 — rank 13/19: spg=208 | Found 1 cell(s): vol=1199.8 Å³
Phase 1 — rank 14/19: spg=207 | Found 1 cell(s): vol=1199.8 Å³
Phase 1 — rank 15/19: spg=205 | Found 1 cell(s): vol=1199.8 Å³
Phase 1 — rank 16/19: spg=201 | Found 1 cell(s): vol=1199.8 Å³
Phase 1 — rank 17/19: spg=200 | Found 1 cell(s): vol=1199.8 Å³
Phase 1 — rank 18/19: spg=198 | Found 1 cell(s): vol=1199.8 Å³
Phase 1 — rank 19/19: spg=195 | Found 1 cell(s): vol=1199.8 Å³
Phase 2: ranked 1 (cell, SPG) pair(s) from 19 seed SPG candidates. Volume range: 1199.8–1199.8 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     227   1199.8      0.0039   10        1        0.109       10.626


[Pair 1/1] vol=1199.8 Å³, spg=227, dims=  10.626: 1 WP choices.
WP #1: spg=227, count=7, dof=1, n_wps=3, wyckoff=[['48f'], ['8b'], ['16c']]
ID  1-4: * 72   2  227 Fd-3m          6.02 48f 8b 16c ,  vol=1199.8 Å³ 0.987, -8.618, 0.002, 0.041 12.896,  0.983,  0.344, -3.8, 10.9s [best-energy-ok]
ID  2-7: * 72   2  227 Fd-3m          6.02 48f 8b 16c ,  vol=1199.8 Å³ 0.987, -8.618, 0.001, 0.117 12.856,  0.983,  0.342, -3.7, 3.1s [best-energy-ok]
Metrics: Wr=12.8557, R2=0.9830, Chi2=0.3423, score=-3.7363, accepted=False, E=-8.6175, dE=0.0004

Final refinement results: Wr=12.8557, R2=0.9830, Chi2=0.3423
Best structure saved to 0510/cifs/Match_O6RbTa2_227.cif

[Pair 1/1] vol=1199.8 Å³, spg=227, dims=  10.626: 1 WP choices.
WP #1: spg=227, count=7, dof=1, n_wps=3, wyckoff=[['48f'], ['8b'], ['16c']]
ID  3-4: * 72   2  227 Fd-3m          6.02 48f 8b 16c ,  vol=1199.8 Å³ 0.987, -8.618, 0.002, 0.041 12.896,  0.983,  0.344, -3.8, 3.8s [best-energy-ok]
ID  4-7: * 72   2  227 Fd-3m          6.02 48f 8b 16c ,  vol=1199.8 Å³ 0.987, -8.618, 0.001, 0.117 12.856,  0.983,  0.342, -3.7, 2.5s [best-energy-ok]
Metrics: Wr=12.8557, R2=0.9830, Chi2=0.3423, score=-3.7363, accepted=False, E=-8.6175, dE=0.0004

Final refinement results: Wr=12.8557, R2=0.9830, Chi2=0.3423
Best structure saved to 0510/cifs/Match_O6RbTa2_227.cif

[Pair 1/1] vol=1199.8 Å³, spg=227, dims=  10.626: 1 WP choices.
WP #1: spg=227, count=7, dof=1, n_wps=3, wyckoff=[['48f'], ['8b'], ['16c']]
ID  5-4: * 72   2  227 Fd-3m          6.02 48f 8b 16c ,  vol=1199.8 Å³ 0.987, -8.618, 0.002, 0.041 12.896,  0.983,  0.344, -3.8, 4.1s [best-energy-ok]
ID  6-7: * 72   2  227 Fd-3m          6.02 48f 8b 16c ,  vol=1199.8 Å³ 0.987, -8.618, 0.001, 0.117 12.856,  0.983,  0.342, -3.7, 3.2s [best-energy-ok]
Metrics: Wr=12.8557, R2=0.9830, Chi2=0.3423, score=-3.7363, accepted=False, E=-8.6175, dE=0.0004

Final refinement results: Wr=12.8557, R2=0.9830, Chi2=0.3423
Best structure saved to 0510/cifs/Match_O6RbTa2_227.cif
Timing breakdown:
  1) SPG + cell inference: 0m 06.3s
  2) Structure inference: 2m 45.1s
  Total: 2m 51.5s
No acceptance; return best result in spg=227
Best inferred-SG score observed: -3.7363