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B12TmYb_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB12TmYb
Crystal Systemcubic
Input SG225
Solved SG225
R20.9973
Chi20.04
Rwp/Wr5.1473
Statusaccepted
Valid Structures10
Candidates3
Total Time2m 15.4s
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Search Details

Phase 1 SGs27
Phase 2 Pairs3
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
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================================================================================
Run started: 2026-05-11 09:18:38
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/B12TmYb_225.csv
================================================================================
Per-system run log: 0510/logs/RunLog_B12TmYb_225.log

Using deterministic pipeline execution.
Phase 1 — rank  1/27: spg=221 | Found 2 cell(s): vol=68.7–194.3 Å³
Phase 1 — rank  2/27: spg=215 | Found 2 cell(s): vol=68.7–194.3 Å³
Phase 1 — rank  3/27: spg=207 | Found 2 cell(s): vol=68.7–194.3 Å³
Phase 1 — rank  4/27: spg=200 | Found 2 cell(s): vol=68.7–194.3 Å³
Phase 1 — rank  5/27: spg=195 | Found 2 cell(s): vol=68.7–194.3 Å³
Phase 1 — rank  6/27: spg=229 | Found 2 cell(s): vol=194.3–549.5 Å³
Phase 1 — rank  7/27: spg=217 | Found 2 cell(s): vol=194.3–549.5 Å³
Phase 1 — rank  8/27: spg=211 | Found 2 cell(s): vol=194.3–549.5 Å³
Phase 1 — rank  9/27: spg=204 | Found 2 cell(s): vol=194.3–549.5 Å³
Phase 1 — rank 10/27: spg=199 | Found 2 cell(s): vol=194.3–549.5 Å³
Phase 1 — rank 11/27: spg=197 | Found 2 cell(s): vol=194.3–549.5 Å³
Phase 1 — rank 12/27: spg=226 | Found 1 cell(s): vol=549.5 Å³
Phase 1 — rank 13/27: spg=225 | Found 1 cell(s): vol=549.5 Å³
Phase 1 — rank 14/27: spg=219 | Found 1 cell(s): vol=549.5 Å³
Phase 1 — rank 15/27: spg=216 | Found 1 cell(s): vol=549.5 Å³
Phase 1 — rank 16/27: spg=209 | Found 1 cell(s): vol=549.5 Å³
Phase 1 — rank 17/27: spg=202 | Found 1 cell(s): vol=549.5 Å³
Phase 1 — rank 18/27: spg=196 | Found 1 cell(s): vol=549.5 Å³
Phase 1 — rank 19/27: spg=206 | Found 1 cell(s): vol=549.5 Å³
Phase 1 — rank 20/27: spg=224 | Found 1 cell(s): vol=194.3 Å³
Phase 1 — rank 21/27: spg=223 | Found 1 cell(s): vol=194.3 Å³
Phase 1 — rank 22/27: spg=222 | Found 1 cell(s): vol=194.3 Å³
Phase 1 — rank 23/27: spg=218 | Found 1 cell(s): vol=194.3 Å³
Phase 1 — rank 24/27: spg=208 | Found 1 cell(s): vol=194.3 Å³
Phase 1 — rank 25/27: spg=201 | Found 1 cell(s): vol=194.3 Å³
Phase 1 — rank 26/27: spg=198 | Found 1 cell(s): vol=194.3 Å³
Phase 1 — rank 27/27: spg=205 | No candidate cells found.
Phase 2: ranked 3 (cell, SPG) pair(s) from 27 seed SPG candidates. Volume range: 68.7–549.5 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     221   68.7        0.0002   4         0        0.010        4.095
2     1     221   194.3       0.0002   5         8        0.057        5.792
3     1     225   549.5       0.0002   8         3        0.081        8.191


[Pair 1/3] vol=68.7 Å³, spg=221, dims=   4.095: 1 WP choices.
WP #1: spg=221, count=2, dof=1, n_wps=3, wyckoff=[['12h'], ['1a'], ['1b']]

[Pair 2/3] vol=194.3 Å³, spg=221, dims=   5.792: 1 WP choices.
WP #1: spg=221, count=2, dof=1, n_wps=3, wyckoff=[['12h'], ['1a'], ['1b']]
ID  1-1: * 14   2  221 Pm-3m          4.03 12h 1a 1b ,  vol=194.3 Å³ 0.757, -5.613, 0.224, 0.499 61.769,  0.610,  5.767, -24.9, 13.7s [best-energy-ok]
ID  2-3: * 14   2  221 Pm-3m          4.03 12h 1a 1b ,  vol=194.3 Å³ 0.757, -5.628, 0.223, 0.066 61.765,  0.610,  5.767, -24.9, 6.4s [best-energy-ok]
ID  3-4: * 14   2  221 Pm-3m          4.03 12h 1a 1b ,  vol=194.3 Å³ 0.757, -5.628, 0.223, 0.066 61.765,  0.610,  5.767, -24.9, 6.4s
ID  4-5: * 14   2  221 Pm-3m          4.03 12h 1a 1b ,  vol=194.3 Å³ 0.757, -5.613, 0.224, 0.499 61.769,  0.610,  5.767, -24.9, 6.4s
Metrics: Wr=61.7652, R2=0.6101, Chi2=5.7667, score=-24.9443, accepted=False, E=-5.6282, dE=0.0000

Final refinement results: Wr=61.7652, R2=0.6101, Chi2=5.7667
Best structure saved to 0510/cifs/Match_B12TmYb_221.cif

[Pair 3/3] vol=549.5 Å³, spg=225, dims=   8.191: 1 WP choices.
WP #1: spg=225, count=21, dof=1, n_wps=3, wyckoff=[['48g'], ['4b'], ['4a']]
ID  5-5: * 56   2  225 Fm-3m          5.70 48g 4b 4a ,  vol=549.5 Å³ 0.984, -6.571, 0.002, 0.021  5.147,  0.997,  0.040, -0.6, 2.0s [best-energy-ok]
ID  6-6: * 56   2  225 Fm-3m          5.70 48g 4b 4a ,  vol=549.5 Å³ 0.984, -6.571, 0.002, 0.021  5.147,  0.997,  0.040, -0.6, 2.0s
ID  7-7: * 56   2  225 Fm-3m          5.70 48g 4b 4a ,  vol=549.5 Å³ 0.984, -6.571, 0.002, 0.021  5.147,  0.997,  0.040, -0.6, 2.0s
ID  8-8: * 56   2  225 Fm-3m          5.70 48g 4b 4a ,  vol=549.5 Å³ 0.984, -6.571, 0.002, 0.021  5.147,  0.997,  0.040, -0.6, 2.0s
Metrics: Wr=5.1473, R2=0.9973, Chi2=0.0400, score=-0.5710, accepted=True, E=-6.5706, dE=0.0000

Final refinement results: Wr=5.1473, R2=0.9973, Chi2=0.0400
Best structure saved to 0510/cifs/Match_B12TmYb_225.cif
Accepted solution: spg=225, Wr=5.1473, R2=0.9973, Chi2=0.0400, score=-0.5710, E=-6.5706, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 8 structures have been explored 

[Pair 1/3] vol=68.7 Å³, spg=221, dims=   4.095: 1 WP choices.
WP #1: spg=221, count=2, dof=1, n_wps=3, wyckoff=[['12h'], ['1a'], ['1b']]

[Pair 2/3] vol=194.3 Å³, spg=221, dims=   5.792: 1 WP choices.
WP #1: spg=221, count=2, dof=1, n_wps=3, wyckoff=[['12h'], ['1a'], ['1b']]
ID  9-1: * 14   2  221 Pm-3m          4.03 12h 1a 1b ,  vol=194.3 Å³ 0.757, -5.613, 0.224, 0.499
ID 10-3: * 14   2  221 Pm-3m          4.03 12h 1a 1b ,  vol=194.3 Å³ 0.757, -5.628, 0.223, 0.066
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 09.4s
  2) Structure inference: 2m 06.1s
  Total: 2m 15.4s
Best solution: spg=225, Wr=5.1473, R2=0.9973, Chi2=0.0400, score=-0.5710, E=-6.5706, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: -0.5710