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In2PmPr_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaIn2PmPr
Crystal Systemcubic
Input SG225
Solved SG225
R20.999
Chi20.0093
Rwp/Wr3.1774
Statusaccepted
Valid Structures6
Candidates2
Total Time1m 03.7s
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Search Details

Phase 1 SGs21
Phase 2 Pairs2
Refined Structures6
Refine Failures0
Good fit found for spg=225, but skipping early stop because only 5 structures have been explored
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================================================================================
Run started: 2026-05-11 17:42:08
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/In2PmPr_225.csv
================================================================================
Per-system run log: 0510/logs/RunLog_In2PmPr_225.log

Using deterministic pipeline execution.
Phase 1 — rank  1/21: spg=229 | Found 6 cell(s): vol=58.5–1323.9 Å³
Phase 1 — rank  2/21: spg=217 | Found 6 cell(s): vol=58.5–1323.9 Å³
Phase 1 — rank  3/21: spg=211 | Found 6 cell(s): vol=58.5–1323.9 Å³
Phase 1 — rank  4/21: spg=204 | Found 6 cell(s): vol=58.5–1323.9 Å³
Phase 1 — rank  5/21: spg=199 | Found 6 cell(s): vol=58.5–1323.9 Å³
Phase 1 — rank  6/21: spg=197 | Found 6 cell(s): vol=58.5–1323.9 Å³
Phase 1 — rank  7/21: spg=226 | Found 3 cell(s): vol=165.4–1323.9 Å³
Phase 1 — rank  8/21: spg=225 | Found 3 cell(s): vol=165.4–1323.9 Å³
Phase 1 — rank  9/21: spg=219 | Found 3 cell(s): vol=165.4–1323.9 Å³
Phase 1 — rank 10/21: spg=216 | Found 3 cell(s): vol=165.4–1323.9 Å³
Phase 1 — rank 11/21: spg=209 | Found 3 cell(s): vol=165.4–1323.9 Å³
Phase 1 — rank 12/21: spg=202 | Found 3 cell(s): vol=165.4–1323.9 Å³
Phase 1 — rank 13/21: spg=196 | Found 3 cell(s): vol=165.4–1323.9 Å³
Phase 1 — rank 14/21: spg=206 | Found 4 cell(s): vol=165.4–1323.9 Å³
Phase 1 — rank 15/21: spg=228 | Found 2 cell(s): vol=467.9–1323.9 Å³
Phase 1 — rank 16/21: spg=227 | Found 2 cell(s): vol=467.9–1323.9 Å³
Phase 1 — rank 17/21: spg=210 | Found 2 cell(s): vol=467.9–1323.9 Å³
Phase 1 — rank 18/21: spg=203 | Found 2 cell(s): vol=467.9–1323.9 Å³
Phase 1 — rank 19/21: spg=214 | Found 4 cell(s): vol=303.9–1323.9 Å³
Phase 1 — rank 20/21: spg=220 | Found 3 cell(s): vol=467.9–1323.9 Å³
Phase 1 — rank 21/21: spg=230 | Found 2 cell(s): vol=467.9–1323.9 Å³
Phase 2: ranked 2 (cell, SPG) pair(s) from 21 seed SPG candidates. Volume range: 467.9–467.9 Å³ | Total candidates: 2
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     225   467.9       0.0001   0         5        0.030        7.763
2     1     216   467.9       0.0001   0         5        0.030        7.763


[Pair 1/2] vol=467.9 Å³, spg=225, dims=   7.763: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['8c'], ['4b'], ['4a']]
ID  1-1: * 16   1  225 Fm-3m          7.32 8c 4b 4a ,  vol=467.9 Å³ 0.987, -4.234, 0.001, 0.000  3.177,  0.999,  0.009, 0.2, 8.8s [best-energy-ok]
Metrics: Wr=3.1774, R2=0.9990, Chi2=0.0093, score=0.2257, accepted=True, E=-4.2340, dE=0.0000

Final refinement results: Wr=3.1774, R2=0.9990, Chi2=0.0093
Best structure saved to 0510/cifs/Match_In2PmPr_225.cif
Accepted solution: spg=225, Wr=3.1774, R2=0.9990, Chi2=0.0093, score=0.2257, E=-4.2340, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 1 structures have been explored 

[Pair 2/2] vol=467.9 Å³, spg=216, dims=   7.763: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4c', '4a'], ['4d'], ['4b']]
ID  2-1: * 16   1  216 F-43m          7.32 4c 4a 4d 4b ,  vol=467.9 Å³ 0.986, -4.092, 0.023, 0.000  3.415,  0.999,  0.011, 0.1, 2.5s

[Pair 1/2] vol=467.9 Å³, spg=225, dims=   7.763: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['8c'], ['4b'], ['4a']]
ID  3-1: * 16   1  225 Fm-3m          7.32 8c 4b 4a ,  vol=467.9 Å³ 0.987, -4.234, 0.001, 0.000  3.177,  0.999,  0.009, 0.2, 2.3s [best-energy-ok]
Metrics: Wr=3.1774, R2=0.9990, Chi2=0.0093, score=0.2257, accepted=True, E=-4.2340, dE=0.0000

Final refinement results: Wr=3.1774, R2=0.9990, Chi2=0.0093
Best structure saved to 0510/cifs/Match_In2PmPr_225.cif
Accepted solution: spg=225, Wr=3.1774, R2=0.9990, Chi2=0.0093, score=0.2257, E=-4.2340, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 3 structures have been explored 

[Pair 2/2] vol=467.9 Å³, spg=216, dims=   7.763: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4c', '4a'], ['4d'], ['4b']]
ID  4-1: * 16   1  216 F-43m          7.32 4c 4a 4d 4b ,  vol=467.9 Å³ 0.986, -4.092, 0.023, 0.000  3.415,  0.999,  0.011, 0.1, 2.6s

[Pair 1/2] vol=467.9 Å³, spg=225, dims=   7.763: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['8c'], ['4b'], ['4a']]
ID  5-1: * 16   1  225 Fm-3m          7.32 8c 4b 4a ,  vol=467.9 Å³ 0.987, -4.234, 0.001, 0.000  3.177,  0.999,  0.009, 0.2, 2.4s [best-energy-ok]
Metrics: Wr=3.1774, R2=0.9990, Chi2=0.0093, score=0.2257, accepted=True, E=-4.2340, dE=0.0000

Final refinement results: Wr=3.1774, R2=0.9990, Chi2=0.0093
Best structure saved to 0510/cifs/Match_In2PmPr_225.cif
Accepted solution: spg=225, Wr=3.1774, R2=0.9990, Chi2=0.0093, score=0.2257, E=-4.2340, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 5 structures have been explored 

[Pair 2/2] vol=467.9 Å³, spg=216, dims=   7.763: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4c', '4a'], ['4d'], ['4b']]
ID  6-1: * 16   1  216 F-43m          7.32 4c 4a 4d 4b ,  vol=467.9 Å³ 0.986, -4.092, 0.023, 0.000  3.415,  0.999,  0.011, 0.1, 2.5s
Timing breakdown:
  1) SPG + cell inference: 0m 07.8s
  2) Structure inference: 0m 55.9s
  Total: 1m 03.7s
Best solution: spg=225, Wr=3.1774, R2=0.9990, Chi2=0.0093, score=0.2257, E=-4.2340, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: 0.2257