Back to search page
Au2PmSb_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

FormulaAu2PmSb
Crystal Systemcubic
Input SG225
Solved SG216
R20.9991
Chi20.0077
Rwp/Wr2.9426
Statusaccepted
Valid Structures6
Candidates2
Total Time1m 06.2s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs36
Phase 2 Pairs2
Refined Structures6
Refine Failures0
Good fit found for spg=216, but skipping early stop because only 6 structures have been explored
Log Preview

Phase 1 — rank 12/36: spg=197 | Found 4 cell(s): vol=131.9–1055.5 Å³
Phase 1 — rank 13/36: spg=226 | Found 2 cell(s): vol=373.0–1055.5 Å³
Phase 1 — rank 14/36: spg=225 | Found 2 cell(s): vol=373.0–1055.5 Å³
Phase 1 — rank 15/36: spg=219 | Found 2 cell(s): vol=373.0–1055.5 Å³
Phase 1 — rank 16/36: spg=216 | Found 2 cell(s): vol=373.0–1055.5 Å³
Phase 1 — rank 17/36: spg=209 | Found 2 cell(s): vol=373.0–1055.5 Å³
Phase 1 — rank 18/36: spg=202 | Found 2 cell(s): vol=373.0–1055.5 Å³
Phase 1 — rank 19/36: spg=196 | Found 2 cell(s): vol=373.0–1055.5 Å³
Phase 1 — rank 20/36: spg=228 | Found 1 cell(s): vol=1055.5 Å³
Phase 1 — rank 21/36: spg=227 | Found 1 cell(s): vol=1055.5 Å³
Phase 1 — rank 22/36: spg=210 | Found 1 cell(s): vol=1055.5 Å³
Phase 1 — rank 23/36: spg=203 | Found 1 cell(s): vol=1055.5 Å³
Phase 1 — rank 24/36: spg=214 | Found 2 cell(s): vol=685.0–1055.5 Å³
Phase 1 — rank 25/36: spg=206 | Found 3 cell(s): vol=373.0–1055.5 Å³
Phase 1 — rank 26/36: spg=223 | Found 3 cell(s): vol=131.9–1259.4 Å³
Phase 1 — rank 27/36: spg=208 | Found 1 cell(s): vol=131.9 Å³
Phase 1 — rank 28/36: spg=198 | Found 1 cell(s): vol=131.9 Å³
Phase 1 — rank 29/36: spg=201 | Found 2 cell(s): vol=131.9–1259.4 Å³
Phase 1 — rank 30/36: spg=224 | Found 1 cell(s): vol=131.9 Å³
Phase 1 — rank 31/36: spg=222 | Found 1 cell(s): vol=131.9 Å³
Phase 1 — rank 32/36: spg=230 | Found 1 cell(s): vol=1055.5 Å³
Phase 1 — rank 33/36: spg=220 | Found 1 cell(s): vol=1055.5 Å³
Phase 1 — rank 34/36: spg=205 | Found 1 cell(s): vol=1259.4 Å³
Phase 1 — rank 35/36: spg=213 | Found 3 cell(s): vol=521.1–1259.4 Å³
Phase 1 — rank 36/36: spg=212 | Found 3 cell(s): vol=521.1–1259.4 Å³
Phase 2: ranked 2 (cell, SPG) pair(s) from 36 seed SPG candidates. Volume range: 373.0–373.0 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   373.0       0.0004   0         4        0.042        7.198
2     1     216   373.0       0.0004   0         4        0.042        7.198


[Pair 1/2] vol=373.0 Å³, spg=225, dims=   7.198: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['8c'], ['4b'], ['4a']]
ID  1-1: * 16   1  225 Fm-3m         11.77 8c 4b 4a ,  vol=373.0 Å³ 0.987, -4.498, 0.006, 0.000  2.943,  0.999,  0.008, 0.3, 10.3s [best-energy-ok]
Metrics: Wr=2.9426, R2=0.9991, Chi2=0.0077, score=0.3201, accepted=True, E=-4.4984, dE=0.0000

Final refinement results: Wr=2.9426, R2=0.9991, Chi2=0.0077
Best structure saved to 0510/cifs/Match_Au2PmSb_225.cif
Accepted solution: spg=225, Wr=2.9426, R2=0.9991, Chi2=0.0077, score=0.3201, E=-4.4984, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 1 structures have been explored 

[Pair 2/2] vol=373.0 Å³, spg=216, dims=   7.198: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4c', '4a'], ['4d'], ['4b']]
ID  2-1: * 16   1  216 F-43m         11.77 4c 4a 4d 4b ,  vol=373.0 Å³ 0.986, -4.428, 0.004, 0.000  4.890,  0.998,  0.021, -0.5, 1.7s [best-energy-ok]
Metrics: Wr=4.8899, R2=0.9976, Chi2=0.0212, score=-0.4638, accepted=True, E=-4.4284, dE=0.0700

Final refinement results: Wr=4.8899, R2=0.9976, Chi2=0.0212
Best structure saved to 0510/cifs/Match_Au2PmSb_216.cif
Accepted solution: spg=216, Wr=4.8899, R2=0.9976, Chi2=0.0212, score=-0.4638, E=-4.4284, dE=0.0700, 
Good fit found for spg=216, but skipping early stop because only 2 structures have been explored 

[Pair 1/2] vol=373.0 Å³, spg=225, dims=   7.198: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['8c'], ['4b'], ['4a']]
ID  3-1: * 16   1  225 Fm-3m         11.77 8c 4b 4a ,  vol=373.0 Å³ 0.987, -4.498, 0.006, 0.000  2.943,  0.999,  0.008, 0.3, 1.6s [best-energy-ok]
Metrics: Wr=2.9426, R2=0.9991, Chi2=0.0077, score=0.3201, accepted=True, E=-4.4984, dE=0.0000

Final refinement results: Wr=2.9426, R2=0.9991, Chi2=0.0077
Best structure saved to 0510/cifs/Match_Au2PmSb_225.cif
Accepted solution: spg=225, Wr=2.9426, R2=0.9991, Chi2=0.0077, score=0.3201, E=-4.4984, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 3 structures have been explored 

[Pair 2/2] vol=373.0 Å³, spg=216, dims=   7.198: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4c', '4a'], ['4d'], ['4b']]
ID  4-1: * 16   1  216 F-43m         11.77 4c 4a 4d 4b ,  vol=373.0 Å³ 0.986, -4.428, 0.004, 0.000  4.890,  0.998,  0.021, -0.5, 1.5s [best-energy-ok]
Metrics: Wr=4.8899, R2=0.9976, Chi2=0.0212, score=-0.4638, accepted=True, E=-4.4284, dE=0.0700

Final refinement results: Wr=4.8899, R2=0.9976, Chi2=0.0212
Best structure saved to 0510/cifs/Match_Au2PmSb_216.cif
Accepted solution: spg=216, Wr=4.8899, R2=0.9976, Chi2=0.0212, score=-0.4638, E=-4.4284, dE=0.0700, 
Good fit found for spg=216, but skipping early stop because only 4 structures have been explored 

[Pair 1/2] vol=373.0 Å³, spg=225, dims=   7.198: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['8c'], ['4b'], ['4a']]
ID  5-1: * 16   1  225 Fm-3m         11.77 8c 4b 4a ,  vol=373.0 Å³ 0.987, -4.498, 0.006, 0.000  2.943,  0.999,  0.008, 0.3, 1.7s [best-energy-ok]
Metrics: Wr=2.9426, R2=0.9991, Chi2=0.0077, score=0.3201, accepted=True, E=-4.4984, dE=0.0000

Final refinement results: Wr=2.9426, R2=0.9991, Chi2=0.0077
Best structure saved to 0510/cifs/Match_Au2PmSb_225.cif
Accepted solution: spg=225, Wr=2.9426, R2=0.9991, Chi2=0.0077, score=0.3201, E=-4.4984, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 5 structures have been explored 

[Pair 2/2] vol=373.0 Å³, spg=216, dims=   7.198: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4c', '4a'], ['4d'], ['4b']]
ID  6-1: * 16   1  216 F-43m         11.77 4c 4a 4d 4b ,  vol=373.0 Å³ 0.986, -4.428, 0.004, 0.000  4.890,  0.998,  0.021, -0.5, 1.8s [best-energy-ok]
Metrics: Wr=4.8899, R2=0.9976, Chi2=0.0212, score=-0.4638, accepted=True, E=-4.4284, dE=0.0700

Final refinement results: Wr=4.8899, R2=0.9976, Chi2=0.0212
Best structure saved to 0510/cifs/Match_Au2PmSb_216.cif
Accepted solution: spg=216, Wr=4.8899, R2=0.9976, Chi2=0.0212, score=-0.4638, E=-4.4284, dE=0.0700, 
Good fit found for spg=216, but skipping early stop because only 6 structures have been explored 
Timing breakdown:
  1) SPG + cell inference: 0m 11.5s
  2) Structure inference: 0m 54.8s
  Total: 1m 06.2s
Best solution: spg=225, Wr=2.9426, R2=0.9991, Chi2=0.0077, score=0.3201, E=-4.4984, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: 0.3201