Back to search page
CeMg2Pm_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

FormulaCeMg2Pm
Crystal Systemcubic
Input SG225
Solved SG216
R20.9986
Chi20.0155
Rwp/Wr3.6445
Statusaccepted
Valid Structures6
Candidates2
Total Time1m 03.4s
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=225, but skipping early stop because only 5 structures have been explored
Log Preview

Phase 1 — rank  6/36: spg=229 | Found 3 cell(s): vol=164.4–1315.0 Å³
Phase 1 — rank  7/36: spg=217 | Found 3 cell(s): vol=164.4–1315.0 Å³
Phase 1 — rank  8/36: spg=211 | Found 3 cell(s): vol=164.4–1315.0 Å³
Phase 1 — rank  9/36: spg=204 | Found 3 cell(s): vol=164.4–1315.0 Å³
Phase 1 — rank 10/36: spg=199 | Found 3 cell(s): vol=164.4–1315.0 Å³
Phase 1 — rank 11/36: spg=197 | Found 3 cell(s): vol=164.4–1315.0 Å³
Phase 1 — rank 12/36: spg=226 | Found 2 cell(s): vol=464.9–1315.0 Å³
Phase 1 — rank 13/36: spg=225 | Found 2 cell(s): vol=464.9–1315.0 Å³
Phase 1 — rank 14/36: spg=219 | Found 2 cell(s): vol=464.9–1315.0 Å³
Phase 1 — rank 15/36: spg=216 | Found 2 cell(s): vol=464.9–1315.0 Å³
Phase 1 — rank 16/36: spg=209 | Found 2 cell(s): vol=464.9–1315.0 Å³
Phase 1 — rank 17/36: spg=202 | Found 2 cell(s): vol=464.9–1315.0 Å³
Phase 1 — rank 18/36: spg=196 | Found 2 cell(s): vol=464.9–1315.0 Å³
Phase 1 — rank 19/36: spg=228 | Found 1 cell(s): vol=1315.0 Å³
Phase 1 — rank 20/36: spg=227 | Found 1 cell(s): vol=1315.0 Å³
Phase 1 — rank 21/36: spg=210 | Found 1 cell(s): vol=1315.0 Å³
Phase 1 — rank 22/36: spg=203 | Found 1 cell(s): vol=1315.0 Å³
Phase 1 — rank 23/36: spg=206 | Found 2 cell(s): vol=464.9–1315.0 Å³
Phase 1 — rank 24/36: spg=224 | Found 1 cell(s): vol=164.4 Å³
Phase 1 — rank 25/36: spg=223 | Found 1 cell(s): vol=164.4 Å³
Phase 1 — rank 26/36: spg=222 | Found 1 cell(s): vol=164.4 Å³
Phase 1 — rank 27/36: spg=218 | Found 1 cell(s): vol=164.4 Å³
Phase 1 — rank 28/36: spg=208 | Found 1 cell(s): vol=164.4 Å³
Phase 1 — rank 29/36: spg=201 | Found 1 cell(s): vol=164.4 Å³
Phase 1 — rank 30/36: spg=198 | Found 1 cell(s): vol=164.4 Å³
Phase 1 — rank 31/36: spg=230 | Found 1 cell(s): vol=1315.0 Å³
Phase 1 — rank 32/36: spg=220 | Found 1 cell(s): vol=1315.0 Å³
Phase 1 — rank 33/36: spg=214 | Found 1 cell(s): vol=1315.0 Å³
Phase 1 — rank 34/36: spg=205 | No candidate cells found.
Phase 1 — rank 35/36: spg=213 | No candidate cells found.
Phase 1 — rank 36/36: spg=212 | No candidate cells found.
Phase 2: ranked 2 (cell, SPG) pair(s) from 36 seed SPG candidates. Volume range: 464.9–464.9 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   464.9       0.0003   0         3        0.040        7.747
2     1     216   464.9       0.0003   0         3        0.040        7.747


[Pair 1/2] vol=464.9 Å³, spg=225, dims=   7.747: 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          4.77 4b 8c 4a ,  vol=464.9 Å³ 0.984, -3.465, 0.003, 0.000  3.644,  0.999,  0.016, 0.0, 8.2s [best-energy-ok]
Metrics: Wr=3.6445, R2=0.9986, Chi2=0.0155, score=0.0371, accepted=True, E=-3.4647, dE=0.0000

Final refinement results: Wr=3.6445, R2=0.9986, Chi2=0.0155
Best structure saved to 0510/cifs/Match_CeMg2Pm_225.cif
Accepted solution: spg=225, Wr=3.6445, R2=0.9986, Chi2=0.0155, score=0.0371, E=-3.4647, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 1 structures have been explored 

[Pair 2/2] vol=464.9 Å³, spg=216, dims=   7.747: 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          4.77 4d 4c 4a 4b ,  vol=464.9 Å³ 0.746, -3.376, 0.017, 0.000 60.233,  0.630,  4.246, -24.0, 2.6s [best-energy-ok]
Metrics: Wr=60.2330, R2=0.6302, Chi2=4.2457, score=-23.9971, accepted=False, E=-3.3764, dE=0.0883

Final refinement results: Wr=60.2330, R2=0.6302, Chi2=4.2457
Best structure saved to 0510/cifs/Match_CeMg2Pm_216.cif

[Pair 1/2] vol=464.9 Å³, spg=225, dims=   7.747: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['8c'], ['4a']]
ID  3-1: * 16   1  225 Fm-3m          4.77 4b 8c 4a ,  vol=464.9 Å³ 0.984, -3.465, 0.003, 0.000  3.644,  0.999,  0.016, 0.0, 1.4s [best-energy-ok]
Metrics: Wr=3.6445, R2=0.9986, Chi2=0.0155, score=0.0371, accepted=True, E=-3.4647, dE=0.0000

Final refinement results: Wr=3.6445, R2=0.9986, Chi2=0.0155
Best structure saved to 0510/cifs/Match_CeMg2Pm_225.cif
Accepted solution: spg=225, Wr=3.6445, R2=0.9986, Chi2=0.0155, score=0.0371, E=-3.4647, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 3 structures have been explored 

[Pair 2/2] vol=464.9 Å³, spg=216, dims=   7.747: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4c', '4a'], ['4b']]
ID  4-1: * 16   1  216 F-43m          4.77 4d 4c 4a 4b ,  vol=464.9 Å³ 0.746, -3.376, 0.017, 0.000 60.233,  0.630,  4.246, -24.0, 2.6s [best-energy-ok]
Metrics: Wr=60.2330, R2=0.6302, Chi2=4.2457, score=-23.9971, accepted=False, E=-3.3764, dE=0.0883

Final refinement results: Wr=60.2330, R2=0.6302, Chi2=4.2457
Best structure saved to 0510/cifs/Match_CeMg2Pm_216.cif

[Pair 1/2] vol=464.9 Å³, spg=225, dims=   7.747: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['8c'], ['4a']]
ID  5-1: * 16   1  225 Fm-3m          4.77 4b 8c 4a ,  vol=464.9 Å³ 0.984, -3.465, 0.003, 0.000  3.644,  0.999,  0.016, 0.0, 1.6s [best-energy-ok]
Metrics: Wr=3.6445, R2=0.9986, Chi2=0.0155, score=0.0371, accepted=True, E=-3.4647, dE=0.0000

Final refinement results: Wr=3.6445, R2=0.9986, Chi2=0.0155
Best structure saved to 0510/cifs/Match_CeMg2Pm_225.cif
Accepted solution: spg=225, Wr=3.6445, R2=0.9986, Chi2=0.0155, score=0.0371, E=-3.4647, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 5 structures have been explored 

[Pair 2/2] vol=464.9 Å³, spg=216, dims=   7.747: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4c', '4a'], ['4b']]
ID  6-1: * 16   1  216 F-43m          4.77 4d 4c 4a 4b ,  vol=464.9 Å³ 0.746, -3.376, 0.017, 0.000 60.233,  0.630,  4.246, -24.0, 2.7s [best-energy-ok]
Metrics: Wr=60.2330, R2=0.6302, Chi2=4.2457, score=-23.9971, accepted=False, E=-3.3764, dE=0.0883

Final refinement results: Wr=60.2330, R2=0.6302, Chi2=4.2457
Best structure saved to 0510/cifs/Match_CeMg2Pm_216.cif
Timing breakdown:
  1) SPG + cell inference: 0m 10.8s
  2) Structure inference: 0m 52.7s
  Total: 1m 03.4s
Best solution: spg=225, Wr=3.6445, R2=0.9986, Chi2=0.0155, score=0.0371, E=-3.4647, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: 0.0371