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H6K2Pt_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaH6K2Pt
Crystal Systemcubic
Input SG225
Solved SG225
R20.9936
Chi20.0989
Rwp/Wr7.9231
Statusaccepted
Valid Structures10
Candidates5
Total Time1m 54.9s
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Search Details

Phase 1 SGs14
Phase 2 Pairs4
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

================================================================================
Run started: 2026-05-11 17:06:30
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/H6K2Pt_225.csv
================================================================================
Per-system run log: 0510/logs/RunLog_H6K2Pt_225.log

Using deterministic pipeline execution.
Phase 1 — rank  1/14: spg=225 | Found 1 cell(s): vol=555.2 Å³
Phase 1 — rank  2/14: spg=216 | Found 1 cell(s): vol=555.2 Å³
Phase 1 — rank  3/14: spg=209 | Found 1 cell(s): vol=555.2 Å³
Phase 1 — rank  4/14: spg=202 | Found 1 cell(s): vol=555.2 Å³
Phase 1 — rank  5/14: spg=196 | Found 1 cell(s): vol=555.2 Å³
Phase 1 — rank  6/14: spg=221 | Found 1 cell(s): vol=555.2 Å³
Phase 1 — rank  7/14: spg=215 | Found 1 cell(s): vol=555.2 Å³
Phase 1 — rank  8/14: spg=208 | Found 1 cell(s): vol=555.2 Å³
Phase 1 — rank  9/14: spg=207 | Found 1 cell(s): vol=555.2 Å³
Phase 1 — rank 10/14: spg=205 | Found 1 cell(s): vol=555.2 Å³
Phase 1 — rank 11/14: spg=201 | Found 1 cell(s): vol=555.2 Å³
Phase 1 — rank 12/14: spg=200 | Found 1 cell(s): vol=555.2 Å³
Phase 1 — rank 13/14: spg=198 | Found 1 cell(s): vol=555.2 Å³
Phase 1 — rank 14/14: spg=195 | Found 1 cell(s): vol=555.2 Å³
Phase 2: ranked 4 (cell, SPG) pair(s) from 14 seed SPG candidates. Volume range: 555.2–555.2 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   555.2       0.0002   8         0        0.010        8.219
2     2     225   555.2       0.0002   8         0        0.010        8.219
3     1     205   555.2       0.0002   32        10       0.064        8.219
4     1     200   555.2       0.0002   40        10       0.072        8.219


[Pair 1/4] vol=555.2 Å³, spg=216, dims=   8.219: 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          3.34 24f 4c 4a 4d ,  vol=555.2 Å³ 0.930, -1.928, 0.015, 0.234 14.331,  0.979,  0.324, -4.3, 8.7s [best-energy-ok]
ID  2-4: * 36   2  216 F-43m          3.34 24f 4c 4a 4d ,  vol=555.2 Å³ 0.930, -1.928, 0.015, 0.234 14.331,  0.979,  0.324, -4.3, 2.1s
ID  3-5: * 36   2  216 F-43m          3.34 24f 4c 4a 4d ,  vol=555.2 Å³ 0.929, -2.182, 0.018, 0.016 15.222,  0.976,  0.365, -4.7, 2.3s
ID  4-6: * 36   2  216 F-43m          3.34 24f 4c 4a 4d ,  vol=555.2 Å³ 0.935, 1.196, 0.010, 0.043 27.056,  0.925,  1.154, -9.7, 2.0s
ID  5-7: * 36   2  216 F-43m          3.34 24f 4c 4a 4d ,  vol=555.2 Å³ 0.935, 1.196, 0.010, 0.043 27.056,  0.925,  1.154, -9.7, 2.3s
ID  6-8: * 36   2  216 F-43m          3.34 24f 4c 4a 4d ,  vol=555.2 Å³ 0.929, -2.182, 0.018, 0.016 15.222,  0.976,  0.365, -4.7, 2.1s
Metrics: Wr=14.3305, R2=0.9790, Chi2=0.3236, score=-4.3285, accepted=False, E=-1.9282, dE=0.2539

Final refinement results: Wr=14.3305, R2=0.9790, Chi2=0.3236
Best structure saved to 0510/cifs/Match_H6K2Pt_216.cif

[Pair 2/4] vol=555.2 Å³, spg=225, dims=   8.219: 2 WP choices.
WP #1: spg=225, count=1, dof=1, n_wps=3, wyckoff=[['24e'], ['8c'], ['4b']]
ID  7-3: * 36   2  225 Fm-3m          3.34 24e 8c 4b ,  vol=555.2 Å³ 0.983, -3.577, 0.004, 0.071  7.923,  0.994,  0.099, -1.7, 2.2s [best-energy-ok]
ID  8-4: * 36   2  225 Fm-3m          3.34 24e 8c 4b ,  vol=555.2 Å³ 0.983, -3.577, 0.004, 0.071  7.923,  0.994,  0.099, -1.7, 2.3s
ID  9-6: * 36   2  225 Fm-3m          3.34 24e 8c 4b ,  vol=555.2 Å³ 0.984, -2.330, 0.032, 0.055  3.847,  0.998,  0.023, -0.0, 2.1s
ID 10-7: * 36   2  225 Fm-3m          3.34 24e 8c 4b ,  vol=555.2 Å³ 0.984, -2.330, 0.032, 0.055  3.847,  0.998,  0.023, -0.0, 2.4s
Metrics: Wr=7.9231, R2=0.9936, Chi2=0.0989, score=-1.6987, accepted=True, E=-3.5770, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=7.9231, R2=0.9936, Chi2=0.0989
Best structure saved to 0510/cifs/Match_H6K2Pt_225.cif
Accepted solution: spg=225, Wr=7.9231, R2=0.9936, Chi2=0.0989, score=-1.6987, E=-3.5770, dE=0.0000, 
Good fit found early: spg=225, R2=0.9936, Chi2=0.0989, dE_global=0.0000. Stopping search after pair 2/4 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: 1m 48.6s
  Total: 1m 54.9s
Best solution: spg=225, Wr=7.9231, R2=0.9936, Chi2=0.0989, score=-1.6987, E=-3.5770, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: -1.6987