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H6Li2Pt_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaH6Li2Pt
Crystal Systemcubic
Input SG225
Solved SG225
R20.9983
Chi20.0221
Rwp/Wr4.0795
Statusaccepted
Valid Structures10
Candidates3
Total Time1m 57.0s
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Search Details

Phase 1 SGs15
Phase 2 Pairs2
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

================================================================================
Run started: 2026-05-11 17:07:01
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/H6Li2Pt_225.csv
================================================================================
Per-system run log: 0510/logs/RunLog_H6Li2Pt_225.log

Using deterministic pipeline execution.
Phase 1 — rank  1/15: spg=225 | Found 1 cell(s): vol=307.9 Å³
Phase 1 — rank  2/15: spg=216 | Found 1 cell(s): vol=307.9 Å³
Phase 1 — rank  3/15: spg=209 | Found 1 cell(s): vol=307.9 Å³
Phase 1 — rank  4/15: spg=202 | Found 1 cell(s): vol=307.9 Å³
Phase 1 — rank  5/15: spg=196 | Found 1 cell(s): vol=307.9 Å³
Phase 1 — rank  6/15: spg=230 | Found 1 cell(s): vol=870.9 Å³
Phase 1 — rank  7/15: spg=229 | Found 1 cell(s): vol=870.9 Å³
Phase 1 — rank  8/15: spg=220 | Found 1 cell(s): vol=870.9 Å³
Phase 1 — rank  9/15: spg=217 | Found 1 cell(s): vol=870.9 Å³
Phase 1 — rank 10/15: spg=214 | Found 1 cell(s): vol=870.9 Å³
Phase 1 — rank 11/15: spg=211 | Found 1 cell(s): vol=870.9 Å³
Phase 1 — rank 12/15: spg=206 | Found 1 cell(s): vol=870.9 Å³
Phase 1 — rank 13/15: spg=204 | Found 1 cell(s): vol=870.9 Å³
Phase 1 — rank 14/15: spg=199 | Found 1 cell(s): vol=870.9 Å³
Phase 1 — rank 15/15: spg=197 | Found 1 cell(s): vol=870.9 Å³
Phase 2: ranked 2 (cell, SPG) pair(s) from 15 seed SPG candidates. Volume range: 307.9–307.9 Å³ | Total candidates: 3
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   307.9       0.0001   6         0        0.028        6.753
2     2     225   307.9       0.0001   6         0        0.028        6.753


[Pair 1/2] vol=307.9 Å³, spg=216, dims=   6.753: 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          4.64 24f 4c 4a 4d ,  vol=307.9 Å³ 0.983, -2.737, 0.123, 0.047  4.281,  0.998,  0.024, -0.2, 9.1s [best-energy-ok]
ID  2-4: * 36   2  216 F-43m          4.64 24f 4c 4a 4d ,  vol=307.9 Å³ 0.982, -2.715, 0.132, 0.389  4.385,  0.998,  0.026, -0.3, 1.8s
ID  3-5: * 36   2  216 F-43m          4.64 24f 4c 4a 4d ,  vol=307.9 Å³ 0.982, -2.715, 0.132, 0.389  4.385,  0.998,  0.026, -0.3, 1.9s
ID  4-6: * 36   2  216 F-43m          4.64 24f 4c 4a 4d ,  vol=307.9 Å³ 0.983, -2.737, 0.123, 0.047  4.281,  0.998,  0.024, -0.2, 2.0s
Metrics: Wr=4.2813, R2=0.9981, Chi2=0.0243, score=-0.2202, accepted=True, E=-2.7370, dE=0.0000

Final refinement results: Wr=4.2813, R2=0.9981, Chi2=0.0243
Best structure saved to 0510/cifs/Match_H6Li2Pt_216.cif
Accepted solution: spg=216, Wr=4.2813, R2=0.9981, Chi2=0.0243, score=-0.2202, E=-2.7370, dE=0.0000, 
Good fit found for spg=216, but skipping early stop because only 4 structures have been explored 

[Pair 2/2] vol=307.9 Å³, spg=225, dims=   6.753: 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          4.64 24e 8c 4b ,  vol=307.9 Å³ 0.982, -3.710, 0.004, 0.076  4.083,  0.998,  0.022, -0.1, 1.5s [best-energy-ok]
ID  6-4: * 36   2  225 Fm-3m          4.64 24e 8c 4b ,  vol=307.9 Å³ 0.982, -3.707, 0.016, 0.379  4.079,  0.998,  0.022, -0.1, 1.6s [best-energy-ok]
ID  7-5: * 36   2  225 Fm-3m          4.64 24e 8c 4b ,  vol=307.9 Å³ 0.982, -3.707, 0.016, 0.379  4.079,  0.998,  0.022, -0.1, 1.3s
ID  8-6: * 36   2  225 Fm-3m          4.64 24e 8c 4b ,  vol=307.9 Å³ 0.982, -3.710, 0.004, 0.076  4.083,  0.998,  0.022, -0.1, 1.4s
Metrics: Wr=4.0795, R2=0.9983, Chi2=0.0221, score=-0.1388, accepted=True, E=-3.7065, dE=0.0035

Final refinement results: Wr=4.0795, R2=0.9983, Chi2=0.0221
Best structure saved to 0510/cifs/Match_H6Li2Pt_225.cif
Accepted solution: spg=225, Wr=4.0795, R2=0.9983, Chi2=0.0221, score=-0.1388, E=-3.7065, dE=0.0035, 
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          4.64 24d 8c 4b ,  vol=307.9 Å³ 0.982, -2.818, 0.064, 0.000  4.594,  0.998,  0.028, -0.3, 1.6s
Accepted solution: spg=225, Wr=4.0795, R2=0.9983, Chi2=0.0221, score=-0.1388, E=-3.7065, dE=0.0035, 
Good fit found for spg=225, but skipping early stop because only 9 structures have been explored 

[Pair 1/2] vol=307.9 Å³, spg=216, dims=   6.753: 1 WP choices.
WP #1: spg=216, count=1, dof=1, n_wps=4, wyckoff=[['24f'], ['4c', '4a'], ['4d']]
ID 10-3: * 36   2  216 F-43m          4.64 24f 4c 4a 4d ,  vol=307.9 Å³ 0.983, -2.737, 0.123, 0.047  4.281,  0.998,  0.024, -0.2, 2.0s
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 03.1s
  2) Structure inference: 1m 53.9s
  Total: 1m 57.0s
Best solution: spg=225, Wr=4.0795, R2=0.9983, Chi2=0.0221, score=-0.1388, E=-3.7065, dE=0.0035, 
Return best result in spg=225.
Best inferred-SG score observed: -0.1388