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PmTm3_221

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaPmTm3
Crystal Systemcubic
Input SG221
Solved SG204
R20.9989
Chi20.0115
Rwp/Wr3.2265
Statusaccepted
Valid Structures14
Candidates3
Total Time4m 30.2s
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Search Details

Phase 1 SGs21
Phase 2 Pairs2
Refined Structures12
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

================================================================================
Run started: 2026-05-11 22:51:34
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/PmTm3_221.csv
================================================================================
Per-system run log: 0510/logs/RunLog_PmTm3_221.log

Using deterministic pipeline execution.
Phase 1 — rank  1/21: spg=225 | Found 2 cell(s): vol=123.8–990.5 Å³
Phase 1 — rank  2/21: spg=216 | Found 2 cell(s): vol=123.8–990.5 Å³
Phase 1 — rank  3/21: spg=209 | Found 2 cell(s): vol=123.8–990.5 Å³
Phase 1 — rank  4/21: spg=202 | Found 2 cell(s): vol=123.8–990.5 Å³
Phase 1 — rank  5/21: spg=196 | Found 2 cell(s): vol=123.8–990.5 Å³
Phase 1 — rank  6/21: spg=228 | Found 1 cell(s): vol=990.5 Å³
Phase 1 — rank  7/21: spg=227 | Found 1 cell(s): vol=990.5 Å³
Phase 1 — rank  8/21: spg=226 | Found 1 cell(s): vol=990.5 Å³
Phase 1 — rank  9/21: spg=219 | Found 1 cell(s): vol=990.5 Å³
Phase 1 — rank 10/21: spg=210 | Found 1 cell(s): vol=990.5 Å³
Phase 1 — rank 11/21: spg=203 | Found 1 cell(s): vol=990.5 Å³
Phase 1 — rank 12/21: spg=229 | Found 2 cell(s): vol=350.2–990.5 Å³
Phase 1 — rank 13/21: spg=217 | Found 2 cell(s): vol=350.2–990.5 Å³
Phase 1 — rank 14/21: spg=214 | Found 2 cell(s): vol=350.2–990.5 Å³
Phase 1 — rank 15/21: spg=211 | Found 2 cell(s): vol=350.2–990.5 Å³
Phase 1 — rank 16/21: spg=206 | Found 2 cell(s): vol=350.2–990.5 Å³
Phase 1 — rank 17/21: spg=204 | Found 2 cell(s): vol=350.2–990.5 Å³
Phase 1 — rank 18/21: spg=199 | Found 2 cell(s): vol=350.2–990.5 Å³
Phase 1 — rank 19/21: spg=197 | Found 2 cell(s): vol=350.2–990.5 Å³
Phase 1 — rank 20/21: spg=230 | Found 1 cell(s): vol=350.2 Å³
Phase 1 — rank 21/21: spg=220 | Found 1 cell(s): vol=350.2 Å³
Phase 2: ranked 2 (cell, SPG) pair(s) from 21 seed SPG candidates. Volume range: 990.5–990.5 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     225   990.5       0.0001   9         5        0.018        9.968
2     2     204   990.5       0.0001   36        8        0.045        9.968


[Pair 1/2] vol=990.5 Å³, spg=225, dims=   9.968: 1 WP choices.
WP #1: spg=225, count=1, dof=1, n_wps=3, wyckoff=[['4b', '4a'], ['24e']]
ID  1-3: * 32   2  225 Fm-3m          8.74 4b 4a 24e ,  vol=990.5 Å³ 0.570, -1.614, 0.120, 0.004
ID  2-4: * 32   2  225 Fm-3m          8.74 4b 4a 24e ,  vol=990.5 Å³ 0.570, -1.614, 0.120, 0.004

[Pair 2/2] vol=990.5 Å³, spg=204, dims=   9.968: 2 WP choices.
WP #1: spg=204, count=1, dof=2, n_wps=3, wyckoff=[['6b', '2a'], ['24g']]
ID  3-4: * 32   3  204 Im-3           8.74 6b 2a 24g ,  vol=990.5 Å³ 0.987, -4.506, 0.004, 0.004  3.229,  0.999,  0.011, 0.2, 10.4s [best-energy-ok]
ID  4-8: * 32   3  204 Im-3           8.74 6b 2a 24g ,  vol=990.5 Å³ 0.987, -4.506, 0.004, 0.063  3.226,  0.999,  0.011, 0.2, 2.6s [best-energy-ok]
ID  5-11: * 32   3  204 Im-3           8.74 6b 2a 24g ,  vol=990.5 Å³ 0.987, -4.506, 0.004, 0.004  3.229,  0.999,  0.011, 0.2, 2.8s
ID  6-13: * 32   3  204 Im-3           8.74 6b 2a 24g ,  vol=990.5 Å³ 0.987, -4.505, 0.004, 0.062  3.236,  0.999,  0.012, 0.2, 3.0s
ID  7-20: * 32   3  204 Im-3           8.74 6b 2a 24g ,  vol=990.5 Å³ 0.987, -4.506, 0.004, 0.004  3.229,  0.999,  0.011, 0.2, 2.5s
ID  8-27: * 32   3  204 Im-3           8.74 6b 2a 24g ,  vol=990.5 Å³ 0.987, -4.505, 0.004, 0.062  3.236,  0.999,  0.012, 0.2, 3.0s
ID  9-29: * 32   3  204 Im-3           8.74 6b 2a 24g ,  vol=990.5 Å³ 0.987, -4.505, 0.004, 0.062  3.236,  0.999,  0.012, 0.2, 2.8s
ID 10-35: * 32   3  204 Im-3           8.74 6b 2a 24g ,  vol=990.5 Å³ 0.987, -4.505, 0.004, 0.062  3.236,  0.999,  0.012, 0.2, 2.9s
ID 11-36: * 32   3  204 Im-3           8.74 6b 2a 24g ,  vol=990.5 Å³ 0.987, -4.505, 0.004, 0.062  3.236,  0.999,  0.012, 0.2, 3.0s
ID 12-40: * 32   3  204 Im-3           8.74 6b 2a 24g ,  vol=990.5 Å³ 0.987, -4.505, 0.004, 0.062  3.236,  0.999,  0.012, 0.2, 3.1s
ID 13-44: * 32   3  204 Im-3           8.74 6b 2a 24g ,  vol=990.5 Å³ 0.987, -4.506, 0.004, 0.063  3.226,  0.999,  0.011, 0.2, 2.7s
ID 14-54: * 32   3  204 Im-3           8.74 6b 2a 24g ,  vol=990.5 Å³ 0.987, -4.505, 0.004, 0.062  3.236,  0.999,  0.012, 0.2, 2.8s
Metrics: Wr=3.2265, R2=0.9989, Chi2=0.0115, score=0.2055, accepted=True, E=-4.5060, dE=0.0005
Early stop: excellent solution found.

Final refinement results: Wr=3.2265, R2=0.9989, Chi2=0.0115
Best structure saved to 0510/cifs/Match_PmTm3_204.cif
Accepted solution: spg=204, Wr=3.2265, R2=0.9989, Chi2=0.0115, score=0.2055, E=-4.5060, dE=0.0005, 
Good fit found early: spg=204, R2=0.9989, Chi2=0.0115, dE_global=0.0005. Stopping search after pair 2/2 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 0m 05.9s
  2) Structure inference: 4m 24.3s
  Total: 4m 30.2s
Best solution: spg=204, Wr=3.2265, R2=0.9989, Chi2=0.0115, score=0.2055, E=-4.5060, dE=0.0005, 
Return best result in spg=204.
Best inferred-SG score observed: 0.2055