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Br6Rb2Sb_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBr6Rb2Sb
Crystal Systemcubic
Input SG225
Solved SG225
R20.999
Chi20.0198
Rwp/Wr3.1491
Statusaccepted
Valid Structures10
Candidates5
Total Time1m 59.1s
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Search Details

Phase 1 SGs14
Phase 2 Pairs4
Refined Structures5
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

================================================================================
Run started: 2026-05-11 12:08:36
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/Br6Rb2Sb_225.csv
================================================================================
Per-system run log: 0510/logs/RunLog_Br6Rb2Sb_225.log

Using deterministic pipeline execution.
Phase 1 — rank  1/14: spg=225 | Found 1 cell(s): vol=1335.8 Å³
Phase 1 — rank  2/14: spg=216 | Found 1 cell(s): vol=1335.8 Å³
Phase 1 — rank  3/14: spg=209 | Found 1 cell(s): vol=1335.8 Å³
Phase 1 — rank  4/14: spg=202 | Found 1 cell(s): vol=1335.8 Å³
Phase 1 — rank  5/14: spg=196 | Found 1 cell(s): vol=1335.8 Å³
Phase 1 — rank  6/14: spg=221 | Found 1 cell(s): vol=1335.8 Å³
Phase 1 — rank  7/14: spg=215 | Found 1 cell(s): vol=1335.8 Å³
Phase 1 — rank  8/14: spg=208 | Found 1 cell(s): vol=1335.8 Å³
Phase 1 — rank  9/14: spg=207 | Found 1 cell(s): vol=1335.8 Å³
Phase 1 — rank 10/14: spg=205 | Found 1 cell(s): vol=1335.8 Å³
Phase 1 — rank 11/14: spg=201 | Found 1 cell(s): vol=1335.8 Å³
Phase 1 — rank 12/14: spg=200 | Found 1 cell(s): vol=1335.8 Å³
Phase 1 — rank 13/14: spg=198 | Found 1 cell(s): vol=1335.8 Å³
Phase 1 — rank 14/14: spg=195 | Found 1 cell(s): vol=1335.8 Å³
Phase 2: ranked 4 (cell, SPG) pair(s) from 14 seed SPG candidates. Volume range: 1335.8–1335.8 Å³ | Total candidates: 5
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   1335.8      0.0003   11        0        0.012       11.013
2     2     225   1335.8      0.0003   11        0        0.012       11.013
3     1     205   1335.8      0.0003   44        10       0.082       11.013
4     1     200   1335.8      0.0003   55        10       0.092       11.013


[Pair 1/4] vol=1335.8 Å³, spg=216, dims=  11.013: 1 WP choices.
WP #1: spg=216, count=1, dof=1, n_wps=4, wyckoff=[['24f'], ['4c', '4a'], ['4d']]
ID  1-3: * 36   2  216 F-43m          3.84 24f 4c 4a 4d ,  vol=1335.8 Å³ 0.937, -1.973, 0.001, 0.143 13.243,  0.982,  0.351, -3.9, 9.4s [best-energy-ok]
ID  2-4: * 36   2  216 F-43m          3.84 24f 4c 4a 4d ,  vol=1335.8 Å³ 0.937, -1.973, 0.001, 0.143 13.243,  0.982,  0.351, -3.9, 2.7s [best-energy-ok]
ID  3-5: * 36   2  216 F-43m          3.84 24f 4c 4a 4d ,  vol=1335.8 Å³ 0.542, -1.195, 0.011, 0.040
ID  4-8: * 36   2  216 F-43m          3.84 24f 4c 4a 4d ,  vol=1335.8 Å³ 0.542, -1.195, 0.011, 0.040
Metrics: Wr=13.2425, R2=0.9820, Chi2=0.3505, score=-3.8941, accepted=False, E=-1.9728, dE=0.0000

Final refinement results: Wr=13.2425, R2=0.9820, Chi2=0.3505
Best structure saved to 0510/cifs/Match_Br6Rb2Sb_216.cif

[Pair 2/4] vol=1335.8 Å³, spg=225, dims=  11.013: 2 WP choices.
WP #1: spg=225, count=1, dof=1, n_wps=3, wyckoff=[['24e'], ['8c'], ['4b']]
ID  5-3: * 36   2  225 Fm-3m          3.84 24e 8c 4b ,  vol=1335.8 Å³ 0.986, -2.902, 0.002, 0.065  3.149,  0.999,  0.020, 0.2, 2.1s [best-energy-ok]
ID  6-4: * 36   2  225 Fm-3m          3.84 24e 8c 4b ,  vol=1335.8 Å³ 0.986, -2.902, 0.002, 0.065  3.149,  0.999,  0.020, 0.2, 2.1s
ID  7-5: * 36   2  225 Fm-3m          3.84 24e 8c 4b ,  vol=1335.8 Å³ 0.397, 5.912, 0.034, 0.069
ID  8-8: * 36   2  225 Fm-3m          3.84 24e 8c 4b ,  vol=1335.8 Å³ 0.397, 5.912, 0.034, 0.069
Metrics: Wr=3.1491, R2=0.9990, Chi2=0.0198, score=0.2349, accepted=True, E=-2.9024, dE=0.0000

Final refinement results: Wr=3.1491, R2=0.9990, Chi2=0.0198
Best structure saved to 0510/cifs/Match_Br6Rb2Sb_225.cif
Accepted solution: spg=225, Wr=3.1491, R2=0.9990, Chi2=0.0198, score=0.2349, E=-2.9024, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 8 structures have been explored 
WP #2: spg=225, count=3, dof=0, n_wps=3, wyckoff=[['24d'], ['8c'], ['4b']]
ID  9-1: * 36   1  225 Fm-3m          3.84 24d 8c 4b ,  vol=1335.8 Å³ 0.950, -1.490, 0.040, 0.000 19.772,  0.960,  0.781, -6.6, 2.4s
Accepted solution: spg=225, Wr=3.1491, R2=0.9990, Chi2=0.0198, score=0.2349, E=-2.9024, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 9 structures have been explored 

[Pair 3/4] vol=1335.8 Å³, spg=205, dims=  11.013: 1 WP choices.
WP #1: spg=205, count=4, dof=4, n_wps=3, wyckoff=[['24d'], ['8c'], ['4b']]
ID 10-1: * 36   5  205 Pa-3           3.84 24d 8c 4b ,  vol=1335.8 Å³ 0.424, -2.708, 0.026, 0.377
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Accepted solution found and structure budget reached (10/10); stopping search.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 0m 06.5s
  2) Structure inference: 1m 52.6s
  Total: 1m 59.1s
Best solution: spg=225, Wr=3.1491, R2=0.9990, Chi2=0.0198, score=0.2349, E=-2.9024, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: 0.2349