Back to search page
NaPmTe2_225

Solved Structure

Open ASE's GUI
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit

Open PNG
Run Summary

FormulaNaPmTe2
Crystal Systemcubic
Input SG225
Solved SG225
R20.9989
Chi20.0114
Rwp/Wr3.3561
Statusaccepted
Valid Structures6
Candidates2
Total Time1m 03.2s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs15
Phase 2 Pairs2
Refined Structures6
Refine Failures0
Good fit found for spg=225, but skipping early stop because only 5 structures have been explored
Log Preview

================================================================================
Run started: 2026-05-11 20:49:05
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/NaPmTe2_225.csv
================================================================================
Per-system run log: 0510/logs/RunLog_NaPmTe2_225.log

Using deterministic pipeline execution.
Phase 1 — rank  1/15: spg=225 | Found 1 cell(s): vol=471.3 Å³
Phase 1 — rank  2/15: spg=216 | Found 1 cell(s): vol=471.3 Å³
Phase 1 — rank  3/15: spg=209 | Found 1 cell(s): vol=471.3 Å³
Phase 1 — rank  4/15: spg=202 | Found 1 cell(s): vol=471.3 Å³
Phase 1 — rank  5/15: spg=196 | Found 1 cell(s): vol=471.3 Å³
Phase 1 — rank  6/15: spg=230 | Found 1 cell(s): vol=1333.0 Å³
Phase 1 — rank  7/15: spg=229 | Found 1 cell(s): vol=1333.0 Å³
Phase 1 — rank  8/15: spg=220 | Found 1 cell(s): vol=1333.0 Å³
Phase 1 — rank  9/15: spg=217 | Found 1 cell(s): vol=1333.0 Å³
Phase 1 — rank 10/15: spg=214 | Found 1 cell(s): vol=1333.0 Å³
Phase 1 — rank 11/15: spg=211 | Found 1 cell(s): vol=1333.0 Å³
Phase 1 — rank 12/15: spg=206 | Found 1 cell(s): vol=1333.0 Å³
Phase 1 — rank 13/15: spg=204 | Found 1 cell(s): vol=1333.0 Å³
Phase 1 — rank 14/15: spg=199 | Found 1 cell(s): vol=1333.0 Å³
Phase 1 — rank 15/15: spg=197 | Found 1 cell(s): vol=1333.0 Å³
Phase 2: ranked 2 (cell, SPG) pair(s) from 15 seed SPG candidates. Volume range: 471.3–471.3 Å³ | Total candidates: 2
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   471.3       0.0001   0         0        0.026        7.782
2     1     216   471.3       0.0001   0         0        0.026        7.782


[Pair 1/2] vol=471.3 Å³, spg=225, dims=   7.782: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['4a'], ['8c']]
ID  1-1: * 16   1  225 Fm-3m          5.96 4b 4a 8c ,  vol=471.3 Å³ 0.985, -4.261, 0.007, 0.000  3.356,  0.999,  0.011, 0.2, 12.1s [best-energy-ok]
Metrics: Wr=3.3561, R2=0.9989, Chi2=0.0114, score=0.1536, accepted=True, E=-4.2608, dE=0.0000

Final refinement results: Wr=3.3561, R2=0.9989, Chi2=0.0114
Best structure saved to 0510/cifs/Match_NaPmTe2_225.cif
Accepted solution: spg=225, Wr=3.3561, R2=0.9989, Chi2=0.0114, score=0.1536, E=-4.2608, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 1 structures have been explored 

[Pair 2/2] vol=471.3 Å³, spg=216, dims=   7.782: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4b'], ['4c', '4a']]
ID  2-1: * 16   1  216 F-43m          5.96 4d 4b 4c 4a ,  vol=471.3 Å³ 0.984, -3.752, 0.003, 0.000  4.977,  0.997,  0.025, -0.5, 2.9s

[Pair 1/2] vol=471.3 Å³, spg=225, dims=   7.782: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['4a'], ['8c']]
ID  3-1: * 16   1  225 Fm-3m          5.96 4b 4a 8c ,  vol=471.3 Å³ 0.985, -4.261, 0.007, 0.000  3.356,  0.999,  0.011, 0.2, 2.7s [best-energy-ok]
Metrics: Wr=3.3561, R2=0.9989, Chi2=0.0114, score=0.1536, accepted=True, E=-4.2608, dE=0.0000

Final refinement results: Wr=3.3561, R2=0.9989, Chi2=0.0114
Best structure saved to 0510/cifs/Match_NaPmTe2_225.cif
Accepted solution: spg=225, Wr=3.3561, R2=0.9989, Chi2=0.0114, score=0.1536, E=-4.2608, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 3 structures have been explored 

[Pair 2/2] vol=471.3 Å³, spg=216, dims=   7.782: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4b'], ['4c', '4a']]
ID  4-1: * 16   1  216 F-43m          5.96 4d 4b 4c 4a ,  vol=471.3 Å³ 0.984, -3.752, 0.003, 0.000  4.977,  0.997,  0.025, -0.5, 2.6s

[Pair 1/2] vol=471.3 Å³, spg=225, dims=   7.782: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['4a'], ['8c']]
ID  5-1: * 16   1  225 Fm-3m          5.96 4b 4a 8c ,  vol=471.3 Å³ 0.985, -4.261, 0.007, 0.000  3.356,  0.999,  0.011, 0.2, 3.3s [best-energy-ok]
Metrics: Wr=3.3561, R2=0.9989, Chi2=0.0114, score=0.1536, accepted=True, E=-4.2608, dE=0.0000

Final refinement results: Wr=3.3561, R2=0.9989, Chi2=0.0114
Best structure saved to 0510/cifs/Match_NaPmTe2_225.cif
Accepted solution: spg=225, Wr=3.3561, R2=0.9989, Chi2=0.0114, score=0.1536, E=-4.2608, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 5 structures have been explored 

[Pair 2/2] vol=471.3 Å³, spg=216, dims=   7.782: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4b'], ['4c', '4a']]
ID  6-1: * 16   1  216 F-43m          5.96 4d 4b 4c 4a ,  vol=471.3 Å³ 0.984, -3.752, 0.003, 0.000  4.977,  0.997,  0.025, -0.5, 2.7s
Timing breakdown:
  1) SPG + cell inference: 0m 02.9s
  2) Structure inference: 1m 00.3s
  Total: 1m 03.2s
Best solution: spg=225, Wr=3.3561, R2=0.9989, Chi2=0.0114, score=0.1536, E=-4.2608, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: 0.1536