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CRu3Th_221

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCRu3Th
Crystal Systemcubic
Input SG221
Solved SG199
R20.9987
Chi20.0137
Rwp/Wr3.5173
Statusaccepted
Valid Structures10
Candidates9
Total Time2m 43.9s
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Search Details

Phase 1 SGs27
Phase 2 Pairs5
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

================================================================================
Run started: 2026-05-11 12:37:38
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/CRu3Th_221.csv
================================================================================
Per-system run log: 0510/logs/RunLog_CRu3Th_221.log

Using deterministic pipeline execution.
Phase 1 — rank  1/27: spg=221 | Found 2 cell(s): vol=75.8–214.4 Å³
Phase 1 — rank  2/27: spg=215 | Found 2 cell(s): vol=75.8–214.4 Å³
Phase 1 — rank  3/27: spg=207 | Found 2 cell(s): vol=75.8–214.4 Å³
Phase 1 — rank  4/27: spg=200 | Found 2 cell(s): vol=75.8–214.4 Å³
Phase 1 — rank  5/27: spg=195 | Found 2 cell(s): vol=75.8–214.4 Å³
Phase 1 — rank  6/27: spg=229 | Found 2 cell(s): vol=214.4–606.6 Å³
Phase 1 — rank  7/27: spg=217 | Found 2 cell(s): vol=214.4–606.6 Å³
Phase 1 — rank  8/27: spg=211 | Found 2 cell(s): vol=214.4–606.6 Å³
Phase 1 — rank  9/27: spg=204 | Found 2 cell(s): vol=214.4–606.6 Å³
Phase 1 — rank 10/27: spg=199 | Found 2 cell(s): vol=214.4–606.6 Å³
Phase 1 — rank 11/27: spg=197 | Found 2 cell(s): vol=214.4–606.6 Å³
Phase 1 — rank 12/27: spg=226 | Found 1 cell(s): vol=606.6 Å³
Phase 1 — rank 13/27: spg=225 | Found 1 cell(s): vol=606.6 Å³
Phase 1 — rank 14/27: spg=219 | Found 1 cell(s): vol=606.6 Å³
Phase 1 — rank 15/27: spg=216 | Found 1 cell(s): vol=606.6 Å³
Phase 1 — rank 16/27: spg=209 | Found 1 cell(s): vol=606.6 Å³
Phase 1 — rank 17/27: spg=202 | Found 1 cell(s): vol=606.6 Å³
Phase 1 — rank 18/27: spg=196 | Found 1 cell(s): vol=606.6 Å³
Phase 1 — rank 19/27: spg=206 | Found 1 cell(s): vol=606.6 Å³
Phase 1 — rank 20/27: spg=224 | Found 1 cell(s): vol=214.4 Å³
Phase 1 — rank 21/27: spg=223 | Found 1 cell(s): vol=214.4 Å³
Phase 1 — rank 22/27: spg=222 | Found 1 cell(s): vol=214.4 Å³
Phase 1 — rank 23/27: spg=218 | Found 1 cell(s): vol=214.4 Å³
Phase 1 — rank 24/27: spg=208 | Found 1 cell(s): vol=214.4 Å³
Phase 1 — rank 25/27: spg=201 | Found 1 cell(s): vol=214.4 Å³
Phase 1 — rank 26/27: spg=198 | Found 1 cell(s): vol=214.4 Å³
Phase 1 — rank 27/27: spg=205 | No candidate cells found.
Phase 2: ranked 5 (cell, SPG) pair(s) from 27 seed SPG candidates. Volume range: 75.8–606.6 Å³ | Total candidates: 9
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     221   75.8        0.0002   0         0        0.011        4.232
2     2     221   214.4       0.0002   10        8        0.178        5.986
3     2     225   606.6       0.0002   16        3        0.253        8.465
4     1     199   606.6       0.0002   32        6        0.473        8.465
5     2     204   606.6       0.0002   32        6        0.473        8.465


[Pair 1/5] vol=75.8 Å³, spg=221, dims=   4.232: 2 WP choices.
WP #1: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['1b'], ['3d'], ['1a']]
WP #2: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['1a'], ['3d'], ['1b']]
ID  1-1: *  5   1  221 Pm-3m         11.99 1a 3d 1b ,  vol=75.8 Å³ 0.988, -9.191, 0.007, 0.000  3.529,  0.999,  0.014, 0.1, 7.8s [best-energy-ok]
Metrics: Wr=3.5286, R2=0.9987, Chi2=0.0138, score=0.0839, accepted=True, E=-9.1908, dE=0.0000

Final refinement results: Wr=3.5286, R2=0.9987, Chi2=0.0138
Best structure saved to 0510/cifs/Match_CRu3Th_221.cif
Accepted solution: spg=221, Wr=3.5286, R2=0.9987, Chi2=0.0138, score=0.0839, E=-9.1908, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 1 structures have been explored 

[Pair 2/5] vol=214.4 Å³, spg=221, dims=   5.986: 2 WP choices.
WP #1: spg=221, count=8, dof=1, n_wps=4, wyckoff=[['3d'], ['8g', '1a'], ['3c']]
ID  2-3: * 15   2  221 Pm-3m         12.71 3d 8g 1a 3c ,  vol=214.4 Å³ 0.432, -8.075, 0.140, 0.054
ID  3-4: * 15   2  221 Pm-3m         12.71 3d 8g 1a 3c ,  vol=214.4 Å³ 0.432, -8.075, 0.140, 0.054
WP #2: spg=221, count=8, dof=1, n_wps=4, wyckoff=[['3c'], ['8g', '1a'], ['3d']]
ID  4-3: * 15   2  221 Pm-3m         12.71 3c 8g 1a 3d ,  vol=214.4 Å³ 0.453, -8.514, 0.045, 0.012
ID  5-4: * 15   2  221 Pm-3m         12.71 3c 8g 1a 3d ,  vol=214.4 Å³ 0.453, -8.514, 0.045, 0.012

[Pair 3/5] vol=606.6 Å³, spg=225, dims=   8.465: 2 WP choices.
WP #1: spg=225, count=27, dof=1, n_wps=4, wyckoff=[['8c'], ['24e'], ['4b', '4a']]
WP #2: spg=225, count=27, dof=1, n_wps=4, wyckoff=[['4b', '4a'], ['24e'], ['8c']]
ID  6-3: * 40   2  225 Fm-3m         11.99 4b 4a 24e 8c ,  vol=606.6 Å³ 0.988, -9.191, 0.007, 0.000  3.530,  0.999,  0.014, 0.1, 1.8s [best-energy-ok]
ID  7-4: * 40   2  225 Fm-3m         11.99 4b 4a 24e 8c ,  vol=606.6 Å³ 0.988, -9.191, 0.007, 0.000  3.530,  0.999,  0.014, 0.1, 1.7s
Metrics: Wr=3.5298, R2=0.9987, Chi2=0.0138, score=0.0834, accepted=True, E=-9.1908, dE=0.0000

Final refinement results: Wr=3.5298, R2=0.9987, Chi2=0.0138
Best structure saved to 0510/cifs/Match_CRu3Th_225.cif
Accepted solution: spg=225, Wr=3.5298, R2=0.9987, Chi2=0.0138, score=0.0834, E=-9.1908, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 7 structures have been explored 

[Pair 4/5] vol=606.6 Å³, spg=199, dims=   8.465: 1 WP choices.
WP #1: spg=199, count=4, dof=4, n_wps=4, wyckoff=[['8a'], ['12b', '12b'], ['8a']]
ID  8-3: * 40   5  199 I213          11.99 8a 12b 12b 8a ,  vol=606.6 Å³ 0.988, -9.191, 0.007, 0.040  3.540,  0.999,  0.014, 0.1, 2.2s [best-energy-ok]
ID  9-11: * 40   5  199 I213          11.99 8a 12b 12b 8a ,  vol=606.6 Å³ 0.774, -8.803, 0.094, 0.337 61.618,  0.614,  4.218, -24.6, 1.3s
ID 10-13: * 40   5  199 I213          11.99 8a 12b 12b 8a ,  vol=606.6 Å³ 0.987, -9.178, 0.009, 0.336  3.517,  0.999,  0.014, 0.1, 2.3s [best-energy-ok]
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Metrics: Wr=3.5173, R2=0.9987, Chi2=0.0137, score=0.0884, accepted=True, E=-9.1785, dE=0.0123
Early stop: excellent solution found.

Final refinement results: Wr=3.5173, R2=0.9987, Chi2=0.0137
Best structure saved to 0510/cifs/Match_CRu3Th_199.cif
Accepted solution: spg=199, Wr=3.5173, R2=0.9987, Chi2=0.0137, score=0.0884, E=-9.1785, dE=0.0123, 
Good fit found early: spg=199, R2=0.9987, Chi2=0.0137, dE_global=0.0123. Stopping search after pair 4/5 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 0m 09.0s
  2) Structure inference: 2m 34.8s
  Total: 2m 43.9s
Best solution: spg=199, Wr=3.5173, R2=0.9987, Chi2=0.0137, score=0.0884, E=-9.1785, dE=0.0123, 
Return best result in spg=199.
Best inferred-SG score observed: 0.0884