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PdPm2Sn_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaPdPm2Sn
Crystal Systemcubic
Input SG225
Solved SG225
R20.9989
Chi20.0088
Rwp/Wr3.2458
Statusaccepted
Valid Structures9
Candidates4
Total Time1m 43.0s
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Search Details

Phase 1 SGs21
Phase 2 Pairs3
Refined Structures9
Refine Failures0
Good fit found for spg=225, but skipping early stop because only 7 structures have been explored
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Run started: 2026-05-11 22:42:22
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/PdPm2Sn_225.csv
================================================================================
Per-system run log: 0510/logs/RunLog_PdPm2Sn_225.log

Using deterministic pipeline execution.
Phase 1 — rank  1/21: spg=229 | Found 8 cell(s): vol=52.7–1424.3 Å³
Phase 1 — rank  2/21: spg=217 | Found 8 cell(s): vol=52.7–1424.3 Å³
Phase 1 — rank  3/21: spg=211 | Found 8 cell(s): vol=52.7–1424.3 Å³
Phase 1 — rank  4/21: spg=204 | Found 8 cell(s): vol=52.7–1424.3 Å³
Phase 1 — rank  5/21: spg=199 | Found 8 cell(s): vol=52.7–1424.3 Å³
Phase 1 — rank  6/21: spg=197 | Found 8 cell(s): vol=52.7–1424.3 Å³
Phase 1 — rank  7/21: spg=226 | Found 4 cell(s): vol=149.0–1191.5 Å³
Phase 1 — rank  8/21: spg=225 | Found 4 cell(s): vol=149.0–1191.5 Å³
Phase 1 — rank  9/21: spg=219 | Found 4 cell(s): vol=149.0–1191.5 Å³
Phase 1 — rank 10/21: spg=216 | Found 4 cell(s): vol=149.0–1191.5 Å³
Phase 1 — rank 11/21: spg=209 | Found 4 cell(s): vol=149.0–1191.5 Å³
Phase 1 — rank 12/21: spg=202 | Found 4 cell(s): vol=149.0–1191.5 Å³
Phase 1 — rank 13/21: spg=196 | Found 4 cell(s): vol=149.0–1191.5 Å³
Phase 1 — rank 14/21: spg=228 | Found 3 cell(s): vol=421.3–1191.5 Å³
Phase 1 — rank 15/21: spg=206 | Found 6 cell(s): vol=149.0–1424.3 Å³
Phase 1 — rank 16/21: spg=227 | Found 3 cell(s): vol=421.3–1191.5 Å³
Phase 1 — rank 17/21: spg=210 | Found 3 cell(s): vol=421.3–1191.5 Å³
Phase 1 — rank 18/21: spg=203 | Found 3 cell(s): vol=421.3–1191.5 Å³
Phase 1 — rank 19/21: spg=214 | Found 6 cell(s): vol=273.7–1424.3 Å³
Phase 1 — rank 20/21: spg=220 | Found 3 cell(s): vol=421.3–1191.5 Å³
Phase 1 — rank 21/21: spg=230 | Found 2 cell(s): vol=421.3–1191.5 Å³
Phase 2: ranked 3 (cell, SPG) pair(s) from 21 seed SPG candidates. Volume range: 421.3–773.9 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     1     225   421.3       0.0003   0         5        0.041        7.497
2     1     216   421.3       0.0003   0         5        0.041        7.497
3     2     227   773.9       0.0005   0         4        0.057        9.181


[Pair 1/3] vol=421.3 Å³, spg=225, dims=   7.497: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['8c'], ['4a']]
ID  1-1: * 16   1  225 Fm-3m          8.12 4b 8c 4a ,  vol=421.3 Å³ 0.987, -5.369, 0.002, 0.000  3.246,  0.999,  0.009, 0.2, 9.7s [best-energy-ok]
Metrics: Wr=3.2458, R2=0.9989, Chi2=0.0088, score=0.1983, accepted=True, E=-5.3694, dE=0.0000

Final refinement results: Wr=3.2458, R2=0.9989, Chi2=0.0088
Best structure saved to 0510/cifs/Match_PdPm2Sn_225.cif
Accepted solution: spg=225, Wr=3.2458, R2=0.9989, Chi2=0.0088, score=0.1983, E=-5.3694, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 1 structures have been explored 

[Pair 2/3] vol=421.3 Å³, spg=216, dims=   7.497: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4c', '4a'], ['4b']]
ID  2-1: * 16   1  216 F-43m          8.12 4d 4c 4a 4b ,  vol=421.3 Å³ 0.987, -5.133, 0.029, 0.000  3.558,  0.999,  0.011, 0.1, 2.1s

[Pair 3/3] vol=773.9 Å³, spg=227, dims=   9.181: 2 WP choices.
WP #1: spg=227, count=6, dof=0, n_wps=3, wyckoff=[['8b'], ['16c'], ['8a']]
ID  3-1: * 32   1  227 Fd-3m          8.84 8b 16c 8a ,  vol=773.9 Å³ 0.421, 0.450, 0.006, 0.000 85.624,  0.261,  6.124, -35.1, 4.5s
WP #2: spg=227, count=6, dof=0, n_wps=3, wyckoff=[['8a'], ['16c'], ['8b']]

[Pair 1/3] vol=421.3 Å³, spg=225, dims=   7.497: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['8c'], ['4a']]
ID  4-1: * 16   1  225 Fm-3m          8.12 4b 8c 4a ,  vol=421.3 Å³ 0.987, -5.369, 0.002, 0.000  3.246,  0.999,  0.009, 0.2, 2.0s [best-energy-ok]
Metrics: Wr=3.2458, R2=0.9989, Chi2=0.0088, score=0.1983, accepted=True, E=-5.3694, dE=0.0000

Final refinement results: Wr=3.2458, R2=0.9989, Chi2=0.0088
Best structure saved to 0510/cifs/Match_PdPm2Sn_225.cif
Accepted solution: spg=225, Wr=3.2458, R2=0.9989, Chi2=0.0088, score=0.1983, E=-5.3694, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 4 structures have been explored 

[Pair 2/3] vol=421.3 Å³, spg=216, dims=   7.497: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4c', '4a'], ['4b']]
ID  5-1: * 16   1  216 F-43m          8.12 4d 4c 4a 4b ,  vol=421.3 Å³ 0.987, -5.133, 0.029, 0.000  3.558,  0.999,  0.011, 0.1, 2.1s

[Pair 3/3] vol=773.9 Å³, spg=227, dims=   9.181: 2 WP choices.
WP #1: spg=227, count=6, dof=0, n_wps=3, wyckoff=[['8b'], ['16c'], ['8a']]
ID  6-1: * 32   1  227 Fd-3m          8.84 8b 16c 8a ,  vol=773.9 Å³ 0.421, 0.450, 0.006, 0.000 85.624,  0.261,  6.124, -35.1, 4.4s
WP #2: spg=227, count=6, dof=0, n_wps=3, wyckoff=[['8a'], ['16c'], ['8b']]

[Pair 1/3] vol=421.3 Å³, spg=225, dims=   7.497: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['8c'], ['4a']]
ID  7-1: * 16   1  225 Fm-3m          8.12 4b 8c 4a ,  vol=421.3 Å³ 0.987, -5.369, 0.002, 0.000  3.246,  0.999,  0.009, 0.2, 2.0s [best-energy-ok]
Metrics: Wr=3.2458, R2=0.9989, Chi2=0.0088, score=0.1983, accepted=True, E=-5.3694, dE=0.0000

Final refinement results: Wr=3.2458, R2=0.9989, Chi2=0.0088
Best structure saved to 0510/cifs/Match_PdPm2Sn_225.cif
Accepted solution: spg=225, Wr=3.2458, R2=0.9989, Chi2=0.0088, score=0.1983, E=-5.3694, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 7 structures have been explored 

[Pair 2/3] vol=421.3 Å³, spg=216, dims=   7.497: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4c', '4a'], ['4b']]
ID  8-1: * 16   1  216 F-43m          8.12 4d 4c 4a 4b ,  vol=421.3 Å³ 0.987, -5.133, 0.029, 0.000  3.558,  0.999,  0.011, 0.1, 1.6s

[Pair 3/3] vol=773.9 Å³, spg=227, dims=   9.181: 2 WP choices.
WP #1: spg=227, count=6, dof=0, n_wps=3, wyckoff=[['8b'], ['16c'], ['8a']]
ID  9-1: * 32   1  227 Fd-3m          8.84 8b 16c 8a ,  vol=773.9 Å³ 0.421, 0.450, 0.006, 0.000 85.624,  0.261,  6.124, -35.1, 4.2s
WP #2: spg=227, count=6, dof=0, n_wps=3, wyckoff=[['8a'], ['16c'], ['8b']]
Timing breakdown:
  1) SPG + cell inference: 0m 11.8s
  2) Structure inference: 1m 31.2s
  Total: 1m 43.0s
Best solution: spg=225, Wr=3.2458, R2=0.9989, Chi2=0.0088, score=0.1983, E=-5.3694, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: 0.1983