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Mg2PmPr_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaMg2PmPr
Crystal Systemcubic
Input SG225
Solved SG225
R20.9986
Chi20.0183
Rwp/Wr3.7689
Statusaccepted
Valid Structures6
Candidates2
Total Time1m 15.3s
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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
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================================================================================
Run started: 2026-05-11 19:51:37
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/Mg2PmPr_225.csv
================================================================================
Per-system run log: 0510/logs/RunLog_Mg2PmPr_225.log

Using deterministic pipeline execution.
Phase 1 — rank  1/36: spg=221 | Found 2 cell(s): vol=58.6–165.7 Å³
Phase 1 — rank  2/36: spg=215 | Found 2 cell(s): vol=58.6–165.7 Å³
Phase 1 — rank  3/36: spg=207 | Found 2 cell(s): vol=58.6–165.7 Å³
Phase 1 — rank  4/36: spg=200 | Found 2 cell(s): vol=58.6–165.7 Å³
Phase 1 — rank  5/36: spg=195 | Found 2 cell(s): vol=58.6–165.7 Å³
Phase 1 — rank  6/36: spg=229 | Found 3 cell(s): vol=165.7–1325.6 Å³
Phase 1 — rank  7/36: spg=217 | Found 3 cell(s): vol=165.7–1325.6 Å³
Phase 1 — rank  8/36: spg=211 | Found 3 cell(s): vol=165.7–1325.6 Å³
Phase 1 — rank  9/36: spg=204 | Found 3 cell(s): vol=165.7–1325.6 Å³
Phase 1 — rank 10/36: spg=199 | Found 3 cell(s): vol=165.7–1325.6 Å³
Phase 1 — rank 11/36: spg=197 | Found 3 cell(s): vol=165.7–1325.6 Å³
Phase 1 — rank 12/36: spg=226 | Found 2 cell(s): vol=468.7–1325.6 Å³
Phase 1 — rank 13/36: spg=225 | Found 2 cell(s): vol=468.7–1325.6 Å³
Phase 1 — rank 14/36: spg=219 | Found 2 cell(s): vol=468.7–1325.6 Å³
Phase 1 — rank 15/36: spg=216 | Found 2 cell(s): vol=468.7–1325.6 Å³
Phase 1 — rank 16/36: spg=209 | Found 2 cell(s): vol=468.7–1325.6 Å³
Phase 1 — rank 17/36: spg=202 | Found 2 cell(s): vol=468.7–1325.6 Å³
Phase 1 — rank 18/36: spg=196 | Found 2 cell(s): vol=468.7–1325.6 Å³
Phase 1 — rank 19/36: spg=228 | Found 1 cell(s): vol=1325.6 Å³
Phase 1 — rank 20/36: spg=227 | Found 1 cell(s): vol=1325.6 Å³
Phase 1 — rank 21/36: spg=210 | Found 1 cell(s): vol=1325.6 Å³
Phase 1 — rank 22/36: spg=203 | Found 1 cell(s): vol=1325.6 Å³
Phase 1 — rank 23/36: spg=206 | Found 2 cell(s): vol=468.7–1325.6 Å³
Phase 1 — rank 24/36: spg=224 | Found 1 cell(s): vol=165.7 Å³
Phase 1 — rank 25/36: spg=223 | Found 1 cell(s): vol=165.7 Å³
Phase 1 — rank 26/36: spg=222 | Found 1 cell(s): vol=165.7 Å³
Phase 1 — rank 27/36: spg=218 | Found 1 cell(s): vol=165.7 Å³
Phase 1 — rank 28/36: spg=208 | Found 1 cell(s): vol=165.7 Å³
Phase 1 — rank 29/36: spg=201 | Found 1 cell(s): vol=165.7 Å³
Phase 1 — rank 30/36: spg=198 | Found 1 cell(s): vol=165.7 Å³
Phase 1 — rank 31/36: spg=230 | Found 1 cell(s): vol=1325.6 Å³
Phase 1 — rank 32/36: spg=220 | Found 1 cell(s): vol=1325.6 Å³
Phase 1 — rank 33/36: spg=214 | Found 1 cell(s): vol=1325.6 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: 468.7–468.7 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   468.7       0.0001   0         3        0.022        7.768
2     1     216   468.7       0.0001   0         3        0.022        7.768


[Pair 1/2] vol=468.7 Å³, spg=225, dims=   7.768: 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          4.74 8c 4b 4a ,  vol=468.7 Å³ 0.984, -3.282, 0.000, 0.000  3.769,  0.999,  0.018, -0.0, 9.7s [best-energy-ok]
Metrics: Wr=3.7689, R2=0.9986, Chi2=0.0183, score=-0.0134, accepted=True, E=-3.2822, dE=0.0000

Final refinement results: Wr=3.7689, R2=0.9986, Chi2=0.0183
Best structure saved to 0510/cifs/Match_Mg2PmPr_225.cif
Accepted solution: spg=225, Wr=3.7689, R2=0.9986, Chi2=0.0183, score=-0.0134, E=-3.2822, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 1 structures have been explored 

[Pair 2/2] vol=468.7 Å³, spg=216, dims=   7.768: 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          4.74 4c 4a 4d 4b ,  vol=468.7 Å³ 0.747, -3.163, 0.011, 0.000 59.466,  0.640,  4.556, -23.7, 2.9s

[Pair 1/2] vol=468.7 Å³, spg=225, dims=   7.768: 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          4.74 8c 4b 4a ,  vol=468.7 Å³ 0.984, -3.282, 0.000, 0.000  3.769,  0.999,  0.018, -0.0, 2.0s [best-energy-ok]
Metrics: Wr=3.7689, R2=0.9986, Chi2=0.0183, score=-0.0134, accepted=True, E=-3.2822, dE=0.0000

Final refinement results: Wr=3.7689, R2=0.9986, Chi2=0.0183
Best structure saved to 0510/cifs/Match_Mg2PmPr_225.cif
Accepted solution: spg=225, Wr=3.7689, R2=0.9986, Chi2=0.0183, score=-0.0134, E=-3.2822, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 3 structures have been explored 

[Pair 2/2] vol=468.7 Å³, spg=216, dims=   7.768: 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          4.74 4c 4a 4d 4b ,  vol=468.7 Å³ 0.747, -3.163, 0.011, 0.000 59.466,  0.640,  4.556, -23.7, 2.9s

[Pair 1/2] vol=468.7 Å³, spg=225, dims=   7.768: 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          4.74 8c 4b 4a ,  vol=468.7 Å³ 0.984, -3.282, 0.000, 0.000  3.769,  0.999,  0.018, -0.0, 2.0s [best-energy-ok]
Metrics: Wr=3.7689, R2=0.9986, Chi2=0.0183, score=-0.0134, accepted=True, E=-3.2822, dE=0.0000

Final refinement results: Wr=3.7689, R2=0.9986, Chi2=0.0183
Best structure saved to 0510/cifs/Match_Mg2PmPr_225.cif
Accepted solution: spg=225, Wr=3.7689, R2=0.9986, Chi2=0.0183, score=-0.0134, E=-3.2822, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 5 structures have been explored 

[Pair 2/2] vol=468.7 Å³, spg=216, dims=   7.768: 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          4.74 4c 4a 4d 4b ,  vol=468.7 Å³ 0.747, -3.163, 0.011, 0.000 59.466,  0.640,  4.556, -23.7, 3.2s
Timing breakdown:
  1) SPG + cell inference: 0m 12.9s
  2) Structure inference: 1m 02.4s
  Total: 1m 15.3s
Best solution: spg=225, Wr=3.7689, R2=0.9986, Chi2=0.0183, score=-0.0134, E=-3.2822, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: -0.0134