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Ca6FIn2N_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCa6FIn2N
Crystal Systemcubic
Input SG225
Solved SG225
R20.9976
Chi20.033
Rwp/Wr4.867
Statusaccepted
Valid Structures10
Candidates4
Total Time2m 33.0s
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Search Details

Phase 1 SGs27
Phase 2 Pairs2
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

================================================================================
Run started: 2026-05-11 12:44:13
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/Ca6FIn2N_225.csv
================================================================================
Per-system run log: 0510/logs/RunLog_Ca6FIn2N_225.log

Using deterministic pipeline execution.
Phase 1 — rank  1/27: spg=221 | Found 1 cell(s): vol=123.6 Å³
Phase 1 — rank  2/27: spg=215 | Found 1 cell(s): vol=123.6 Å³
Phase 1 — rank  3/27: spg=207 | Found 1 cell(s): vol=123.6 Å³
Phase 1 — rank  4/27: spg=200 | Found 1 cell(s): vol=123.6 Å³
Phase 1 — rank  5/27: spg=195 | Found 1 cell(s): vol=123.6 Å³
Phase 1 — rank  6/27: spg=226 | Found 1 cell(s): vol=988.9 Å³
Phase 1 — rank  7/27: spg=225 | Found 1 cell(s): vol=988.9 Å³
Phase 1 — rank  8/27: spg=219 | Found 1 cell(s): vol=988.9 Å³
Phase 1 — rank  9/27: spg=216 | Found 1 cell(s): vol=988.9 Å³
Phase 1 — rank 10/27: spg=209 | Found 1 cell(s): vol=988.9 Å³
Phase 1 — rank 11/27: spg=202 | Found 1 cell(s): vol=988.9 Å³
Phase 1 — rank 12/27: spg=196 | Found 1 cell(s): vol=988.9 Å³
Phase 1 — rank 13/27: spg=229 | Found 1 cell(s): vol=988.9 Å³
Phase 1 — rank 14/27: spg=217 | Found 1 cell(s): vol=988.9 Å³
Phase 1 — rank 15/27: spg=211 | Found 1 cell(s): vol=988.9 Å³
Phase 1 — rank 16/27: spg=206 | Found 1 cell(s): vol=988.9 Å³
Phase 1 — rank 17/27: spg=204 | Found 1 cell(s): vol=988.9 Å³
Phase 1 — rank 18/27: spg=199 | Found 1 cell(s): vol=988.9 Å³
Phase 1 — rank 19/27: spg=197 | Found 1 cell(s): vol=988.9 Å³
Phase 1 — rank 20/27: spg=224 | No candidate cells found.
Phase 1 — rank 21/27: spg=223 | No candidate cells found.
Phase 1 — rank 22/27: spg=222 | No candidate cells found.
Phase 1 — rank 23/27: spg=218 | No candidate cells found.
Phase 1 — rank 24/27: spg=208 | No candidate cells found.
Phase 1 — rank 25/27: spg=205 | No candidate cells found.
Phase 1 — rank 26/27: spg=201 | No candidate cells found.
Phase 1 — rank 27/27: spg=198 | No candidate cells found.
Phase 2: ranked 2 (cell, SPG) pair(s) from 27 seed SPG candidates. Volume range: 988.9–988.9 Å³ | Total candidates: 4
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     2     225   988.9       0.0002   9         3        0.034        9.963
2     2     216   988.9       0.0002   18        3        0.048        9.963


[Pair 1/2] vol=988.9 Å³, spg=225, dims=   9.963: 2 WP choices.
WP #1: spg=225, count=18, dof=1, n_wps=4, wyckoff=[['24e'], ['4b'], ['8c'], ['4a']]
ID  1-3: * 40   2  225 Fm-3m          3.38 24e 4b 8c 4a ,  vol=988.9 Å³ 0.982, -3.895, 0.003, 0.044  4.867,  0.998,  0.033, -0.5, 9.8s [best-energy-ok]
ID  2-4: * 40   2  225 Fm-3m          3.38 24e 4b 8c 4a ,  vol=988.9 Å³ 0.982, -3.895, 0.003, 0.044  4.867,  0.998,  0.033, -0.5, 2.5s
Metrics: Wr=4.8670, R2=0.9976, Chi2=0.0330, score=-0.4571, accepted=True, E=-3.8953, dE=0.0000

Final refinement results: Wr=4.8670, R2=0.9976, Chi2=0.0330
Best structure saved to 0510/cifs/Match_Ca6FIn2N_225.cif
Accepted solution: spg=225, Wr=4.8670, R2=0.9976, Chi2=0.0330, score=-0.4571, E=-3.8953, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 2 structures have been explored 
WP #2: spg=225, count=92, dof=0, n_wps=4, wyckoff=[['24d'], ['4b'], ['8c'], ['4a']]
ID  3-1: * 40   1  225 Fm-3m          3.38 24d 4b 8c 4a ,  vol=988.9 Å³ 0.507, -1.619, 0.145, 0.000
Accepted solution: spg=225, Wr=4.8670, R2=0.9976, Chi2=0.0330, score=-0.4571, E=-3.8953, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 3 structures have been explored 

[Pair 2/2] vol=988.9 Å³, spg=216, dims=   9.963: 2 WP choices.
WP #1: spg=216, count=3, dof=1, n_wps=5, wyckoff=[['24f'], ['4c'], ['4d', '4b'], ['4a']]
ID  4-3: * 40   2  216 F-43m          3.38 24f 4c 4d 4b 4a ,  vol=988.9 Å³ 0.801, -3.231, 0.063, 0.040 66.472,  0.546,  6.153, -27.0, 3.9s
ID  5-4: * 40   2  216 F-43m          3.38 24f 4c 4d 4b 4a ,  vol=988.9 Å³ 0.801, -3.231, 0.063, 0.040 66.472,  0.546,  6.153, -27.0, 4.0s
WP #2: spg=216, count=3, dof=1, n_wps=5, wyckoff=[['24f'], ['4a'], ['4d', '4b'], ['4c']]
ID  6-3: * 40   2  216 F-43m          3.38 24f 4a 4d 4b 4c ,  vol=988.9 Å³ 0.792, -2.921, 0.037, 0.088 67.352,  0.534,  6.317, -27.4, 4.0s
ID  7-4: * 40   2  216 F-43m          3.38 24f 4a 4d 4b 4c ,  vol=988.9 Å³ 0.792, -2.921, 0.037, 0.088 67.352,  0.534,  6.317, -27.4, 3.9s

[Pair 1/2] vol=988.9 Å³, spg=225, dims=   9.963: 2 WP choices.
WP #1: spg=225, count=18, dof=1, n_wps=4, wyckoff=[['24e'], ['4b'], ['8c'], ['4a']]
ID  8-3: * 40   2  225 Fm-3m          3.38 24e 4b 8c 4a ,  vol=988.9 Å³ 0.982, -3.895, 0.003, 0.044  4.867,  0.998,  0.033, -0.5, 2.6s [best-energy-ok]
ID  9-4: * 40   2  225 Fm-3m          3.38 24e 4b 8c 4a ,  vol=988.9 Å³ 0.982, -3.895, 0.003, 0.044  4.867,  0.998,  0.033, -0.5, 3.1s
Metrics: Wr=4.8670, R2=0.9976, Chi2=0.0330, score=-0.4571, accepted=True, E=-3.8953, dE=0.0000

Final refinement results: Wr=4.8670, R2=0.9976, Chi2=0.0330
Best structure saved to 0510/cifs/Match_Ca6FIn2N_225.cif
Accepted solution: spg=225, Wr=4.8670, R2=0.9976, Chi2=0.0330, score=-0.4571, E=-3.8953, 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=92, dof=0, n_wps=4, wyckoff=[['24d'], ['4b'], ['8c'], ['4a']]
ID 10-1: * 40   1  225 Fm-3m          3.38 24d 4b 8c 4a ,  vol=988.9 Å³ 0.507, -1.619, 0.145, 0.000
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Accepted solution: spg=225, Wr=4.8670, R2=0.9976, Chi2=0.0330, score=-0.4571, E=-3.8953, dE=0.0000, 
Good fit found early: spg=225, R2=0.9976, Chi2=0.0330, dE_global=0.0000. Stopping search after pair 1/2 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 0m 08.1s
  2) Structure inference: 2m 24.9s
  Total: 2m 33.0s
Best solution: spg=225, Wr=4.8670, R2=0.9976, Chi2=0.0330, score=-0.4571, E=-3.8953, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: -0.4571