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Ca2H6Os_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCa2H6Os
Crystal Systemcubic
Input SG225
Solved SG225
R20.9988
Chi20.0194
Rwp/Wr3.4547
Statusaccepted
Valid Structures10
Candidates3
Total Time2m 16.3s
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Search Details

Phase 1 SGs15
Phase 2 Pairs2
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
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================================================================================
Run started: 2026-05-11 12:40:16
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/Ca2H6Os_225.csv
================================================================================
Per-system run log: 0510/logs/RunLog_Ca2H6Os_225.log

Using deterministic pipeline execution.
Phase 1 — rank  1/15: spg=225 | Found 1 cell(s): vol=381.4 Å³
Phase 1 — rank  2/15: spg=216 | Found 1 cell(s): vol=381.4 Å³
Phase 1 — rank  3/15: spg=209 | Found 1 cell(s): vol=381.4 Å³
Phase 1 — rank  4/15: spg=202 | Found 1 cell(s): vol=381.4 Å³
Phase 1 — rank  5/15: spg=196 | Found 1 cell(s): vol=381.4 Å³
Phase 1 — rank  6/15: spg=230 | Found 1 cell(s): vol=1078.8 Å³
Phase 1 — rank  7/15: spg=229 | Found 1 cell(s): vol=1078.8 Å³
Phase 1 — rank  8/15: spg=220 | Found 1 cell(s): vol=1078.8 Å³
Phase 1 — rank  9/15: spg=217 | Found 1 cell(s): vol=1078.8 Å³
Phase 1 — rank 10/15: spg=214 | Found 1 cell(s): vol=1078.8 Å³
Phase 1 — rank 11/15: spg=211 | Found 1 cell(s): vol=1078.8 Å³
Phase 1 — rank 12/15: spg=206 | Found 1 cell(s): vol=1078.8 Å³
Phase 1 — rank 13/15: spg=204 | Found 1 cell(s): vol=1078.8 Å³
Phase 1 — rank 14/15: spg=199 | Found 1 cell(s): vol=1078.8 Å³
Phase 1 — rank 15/15: spg=197 | Found 1 cell(s): vol=1078.8 Å³
Phase 2: ranked 2 (cell, SPG) pair(s) from 15 seed SPG candidates. Volume range: 381.4–381.4 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   381.4       0.0002   7         0        0.033        7.252
2     2     225   381.4       0.0002   7         0        0.033        7.252


[Pair 1/2] vol=381.4 Å³, spg=216, dims=   7.252: 1 WP choices.
WP #1: spg=216, count=1, dof=1, n_wps=4, wyckoff=[['4c', '4a'], ['24f'], ['4d']]
ID  1-3: * 36   2  216 F-43m          4.81 4c 4a 24f 4d ,  vol=381.4 Å³ 0.921, -3.287, 0.066, 0.057 18.048,  0.967,  0.528, -5.9, 7.6s [best-energy-ok]
ID  2-4: * 36   2  216 F-43m          4.81 4c 4a 24f 4d ,  vol=381.4 Å³ 0.921, -3.287, 0.066, 0.057 18.048,  0.967,  0.528, -5.9, 1.7s
Metrics: Wr=18.0480, R2=0.9667, Chi2=0.5282, score=-5.8748, accepted=False, E=-3.2875, dE=0.0000

Final refinement results: Wr=18.0480, R2=0.9667, Chi2=0.5282
Best structure saved to 0510/cifs/Match_Ca2H6Os_216.cif

[Pair 2/2] vol=381.4 Å³, spg=225, dims=   7.252: 2 WP choices.
WP #1: spg=225, count=1, dof=1, n_wps=3, wyckoff=[['8c'], ['24e'], ['4b']]
ID  3-3: * 36   2  225 Fm-3m          4.81 8c 24e 4b ,  vol=381.4 Å³ 0.982, -4.549, 0.000, 0.097  3.455,  0.999,  0.019, 0.1, 1.9s [best-energy-ok]
ID  4-4: * 36   2  225 Fm-3m          4.81 8c 24e 4b ,  vol=381.4 Å³ 0.982, -4.549, 0.000, 0.097  3.455,  0.999,  0.019, 0.1, 1.9s
Metrics: Wr=3.4547, R2=0.9988, Chi2=0.0194, score=0.1124, accepted=True, E=-4.5493, dE=0.0000

Final refinement results: Wr=3.4547, R2=0.9988, Chi2=0.0194
Best structure saved to 0510/cifs/Match_Ca2H6Os_225.cif
Accepted solution: spg=225, Wr=3.4547, R2=0.9988, Chi2=0.0194, score=0.1124, E=-4.5493, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 4 structures have been explored 
WP #2: spg=225, count=3, dof=0, n_wps=3, wyckoff=[['8c'], ['24d'], ['4b']]
ID  5-1: * 36   1  225 Fm-3m          4.81 8c 24d 4b ,  vol=381.4 Å³ 0.982, -3.080, 0.122, 0.000  6.910,  0.995,  0.077, -1.3, 1.8s
Accepted solution: spg=225, Wr=3.4547, R2=0.9988, Chi2=0.0194, score=0.1124, E=-4.5493, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 5 structures have been explored 

[Pair 1/2] vol=381.4 Å³, spg=216, dims=   7.252: 1 WP choices.
WP #1: spg=216, count=1, dof=1, n_wps=4, wyckoff=[['4c', '4a'], ['24f'], ['4d']]
ID  6-3: * 36   2  216 F-43m          4.81 4c 4a 24f 4d ,  vol=381.4 Å³ 0.921, -3.287, 0.066, 0.057 18.048,  0.967,  0.528, -5.9, 1.7s
ID  7-4: * 36   2  216 F-43m          4.81 4c 4a 24f 4d ,  vol=381.4 Å³ 0.921, -3.287, 0.066, 0.057 18.048,  0.967,  0.528, -5.9, 1.7s

[Pair 2/2] vol=381.4 Å³, spg=225, dims=   7.252: 2 WP choices.
WP #1: spg=225, count=1, dof=1, n_wps=3, wyckoff=[['8c'], ['24e'], ['4b']]
ID  8-3: * 36   2  225 Fm-3m          4.81 8c 24e 4b ,  vol=381.4 Å³ 0.982, -4.549, 0.000, 0.097  3.455,  0.999,  0.019, 0.1, 1.8s [best-energy-ok]
ID  9-4: * 36   2  225 Fm-3m          4.81 8c 24e 4b ,  vol=381.4 Å³ 0.982, -4.549, 0.000, 0.097  3.455,  0.999,  0.019, 0.1, 2.1s
Metrics: Wr=3.4547, R2=0.9988, Chi2=0.0194, score=0.1124, accepted=True, E=-4.5493, dE=0.0000

Final refinement results: Wr=3.4547, R2=0.9988, Chi2=0.0194
Best structure saved to 0510/cifs/Match_Ca2H6Os_225.cif
Accepted solution: spg=225, Wr=3.4547, R2=0.9988, Chi2=0.0194, score=0.1124, E=-4.5493, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 9 structures have been explored 
WP #2: spg=225, count=3, dof=0, n_wps=3, wyckoff=[['8c'], ['24d'], ['4b']]
ID 10-1: * 36   1  225 Fm-3m          4.81 8c 24d 4b ,  vol=381.4 Å³ 0.982, -3.080, 0.122, 0.000  6.910,  0.995,  0.077, -1.3, 1.7s
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Accepted solution: spg=225, Wr=3.4547, R2=0.9988, Chi2=0.0194, score=0.1124, E=-4.5493, dE=0.0000, 
Good fit found early: spg=225, R2=0.9988, Chi2=0.0194, dE_global=0.0000. Stopping search after pair 2/2 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 0m 02.9s
  2) Structure inference: 2m 13.4s
  Total: 2m 16.3s
Best solution: spg=225, Wr=3.4547, R2=0.9988, Chi2=0.0194, score=0.1124, E=-4.5493, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: 0.1124