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InNNi3_221

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaInNNi3
Crystal Systemcubic
Input SG221
Solved SG225
R20.9983
Chi20.0188
Rwp/Wr4.1302
Statusaccepted
Valid Structures10
Candidates11
Total Time1m 24.4s
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Search Details

Phase 1 SGs36
Phase 2 Pairs6
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

================================================================================
Run started: 2026-05-11 17:44:38
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/InNNi3_221.csv
================================================================================
Per-system run log: 0510/logs/RunLog_InNNi3_221.log

Using deterministic pipeline execution.
Phase 1 — rank  1/36: spg=221 | Found 2 cell(s): vol=58.2–164.5 Å³
Phase 1 — rank  2/36: spg=215 | Found 2 cell(s): vol=58.2–164.5 Å³
Phase 1 — rank  3/36: spg=207 | Found 2 cell(s): vol=58.2–164.5 Å³
Phase 1 — rank  4/36: spg=200 | Found 2 cell(s): vol=58.2–164.5 Å³
Phase 1 — rank  5/36: spg=195 | Found 2 cell(s): vol=58.2–164.5 Å³
Phase 1 — rank  6/36: spg=229 | Found 3 cell(s): vol=164.5–1316.0 Å³
Phase 1 — rank  7/36: spg=217 | Found 3 cell(s): vol=164.5–1316.0 Å³
Phase 1 — rank  8/36: spg=211 | Found 3 cell(s): vol=164.5–1316.0 Å³
Phase 1 — rank  9/36: spg=204 | Found 3 cell(s): vol=164.5–1316.0 Å³
Phase 1 — rank 10/36: spg=199 | Found 3 cell(s): vol=164.5–1316.0 Å³
Phase 1 — rank 11/36: spg=197 | Found 3 cell(s): vol=164.5–1316.0 Å³
Phase 1 — rank 12/36: spg=226 | Found 2 cell(s): vol=465.3–1316.0 Å³
Phase 1 — rank 13/36: spg=225 | Found 2 cell(s): vol=465.3–1316.0 Å³
Phase 1 — rank 14/36: spg=219 | Found 2 cell(s): vol=465.3–1316.0 Å³
Phase 1 — rank 15/36: spg=216 | Found 2 cell(s): vol=465.3–1316.0 Å³
Phase 1 — rank 16/36: spg=209 | Found 2 cell(s): vol=465.3–1316.0 Å³
Phase 1 — rank 17/36: spg=202 | Found 2 cell(s): vol=465.3–1316.0 Å³
Phase 1 — rank 18/36: spg=196 | Found 2 cell(s): vol=465.3–1316.0 Å³
Phase 1 — rank 19/36: spg=228 | Found 1 cell(s): vol=1316.0 Å³
Phase 1 — rank 20/36: spg=227 | Found 1 cell(s): vol=1316.0 Å³
Phase 1 — rank 21/36: spg=210 | Found 1 cell(s): vol=1316.0 Å³
Phase 1 — rank 22/36: spg=203 | Found 1 cell(s): vol=1316.0 Å³
Phase 1 — rank 23/36: spg=206 | Found 2 cell(s): vol=465.3–1316.0 Å³
Phase 1 — rank 24/36: spg=224 | Found 1 cell(s): vol=164.5 Å³
Phase 1 — rank 25/36: spg=223 | Found 1 cell(s): vol=164.5 Å³
Phase 1 — rank 26/36: spg=222 | Found 1 cell(s): vol=164.5 Å³
Phase 1 — rank 27/36: spg=218 | Found 1 cell(s): vol=164.5 Å³
Phase 1 — rank 28/36: spg=208 | Found 1 cell(s): vol=164.5 Å³
Phase 1 — rank 29/36: spg=201 | Found 1 cell(s): vol=164.5 Å³
Phase 1 — rank 30/36: spg=198 | Found 1 cell(s): vol=164.5 Å³
Phase 1 — rank 31/36: spg=230 | Found 1 cell(s): vol=1316.0 Å³
Phase 1 — rank 32/36: spg=220 | Found 1 cell(s): vol=1316.0 Å³
Phase 1 — rank 33/36: spg=214 | Found 1 cell(s): vol=1316.0 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 6 (cell, SPG) pair(s) from 36 seed SPG candidates. Volume range: 58.2–1316.0 Å³ | Total candidates: 11
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     2     221   58.2        0.0001   0         0        0.009        3.874
2     2     221   164.5       0.0001   10        8        0.148        5.479
3     2     225   465.3       0.0001   14        3        0.196        7.749
4     1     199   465.3       0.0001   28        6        0.367        7.749
5     2     204   465.3       0.0001   28        6        0.367        7.749
6     2     225   1316.0      0.0001   60        5        0.838       10.959


[Pair 1/6] vol=58.2 Å³, spg=221, dims=   3.874: 2 WP choices.
WP #1: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['1b'], ['1a'], ['3d']]
ID  1-1: *  5   1  221 Pm-3m          8.71 1b 1a 3d ,  vol=58.2 Å³ 0.963, -5.758, 0.004, 0.000  4.130,  0.998,  0.019, -0.2, 8.0s [best-energy-ok]
Metrics: Wr=4.1302, R2=0.9983, Chi2=0.0188, score=-0.1585, accepted=True, E=-5.7577, dE=0.0000

Final refinement results: Wr=4.1302, R2=0.9983, Chi2=0.0188
Best structure saved to 0510/cifs/Match_InNNi3_221.cif
Accepted solution: spg=221, Wr=4.1302, R2=0.9983, Chi2=0.0188, score=-0.1585, E=-5.7577, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 1 structures have been explored 
WP #2: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['1a'], ['1b'], ['3d']]
ID  2-1: *  5   1  221 Pm-3m          8.71 1a 1b 3d ,  vol=58.2 Å³ 0.457, -2.872, 0.024, 0.000
Accepted solution: spg=221, Wr=4.1302, R2=0.9983, Chi2=0.0188, score=-0.1585, E=-5.7577, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 2 structures have been explored 

[Pair 2/6] vol=164.5 Å³, spg=221, dims=   5.479: 2 WP choices.
WP #1: spg=221, count=8, dof=1, n_wps=4, wyckoff=[['3d'], ['3c'], ['8g', '1a']]
ID  3-1: * 15   2  221 Pm-3m          9.23 3d 3c 8g 1a ,  vol=164.5 Å³ 0.495, -5.028, 0.055, 0.325
ID  4-3: * 15   2  221 Pm-3m          9.23 3d 3c 8g 1a ,  vol=164.5 Å³ 0.499, -5.034, 0.052, 0.026
ID  5-4: * 15   2  221 Pm-3m          9.23 3d 3c 8g 1a ,  vol=164.5 Å³ 0.499, -5.034, 0.052, 0.026
ID  6-5: * 15   2  221 Pm-3m          9.23 3d 3c 8g 1a ,  vol=164.5 Å³ 0.495, -5.028, 0.055, 0.325
WP #2: spg=221, count=8, dof=1, n_wps=4, wyckoff=[['3c'], ['3d'], ['8g', '1a']]
ID  7-3: * 15   2  221 Pm-3m          9.23 3c 3d 8g 1a ,  vol=164.5 Å³ 0.489, -4.716, 0.147, 0.040
ID  8-4: * 15   2  221 Pm-3m          9.23 3c 3d 8g 1a ,  vol=164.5 Å³ 0.489, -4.716, 0.147, 0.040

[Pair 3/6] vol=465.3 Å³, spg=225, dims=   7.749: 2 WP choices.
WP #1: spg=225, count=27, dof=1, n_wps=4, wyckoff=[['8c'], ['4b', '4a'], ['24e']]
ID  9-3: * 40   2  225 Fm-3m          8.71 8c 4b 4a 24e ,  vol=465.3 Å³ 0.963, -5.757, 0.004, 0.082  4.146,  0.998,  0.019, -0.2, 1.8s [best-energy-ok]
ID 10-4: * 40   2  225 Fm-3m          8.71 8c 4b 4a 24e ,  vol=465.3 Å³ 0.963, -5.757, 0.004, 0.082  4.146,  0.998,  0.019, -0.2, 1.7s [best-energy-ok]
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Metrics: Wr=4.1459, R2=0.9982, Chi2=0.0189, score=-0.1648, accepted=True, E=-5.7573, dE=0.0004
Early stop: excellent solution found.

Final refinement results: Wr=4.1459, R2=0.9982, Chi2=0.0189
Best structure saved to 0510/cifs/Match_InNNi3_225.cif
Accepted solution: spg=225, Wr=4.1459, R2=0.9982, Chi2=0.0189, score=-0.1648, E=-5.7573, dE=0.0004, 
Good fit found early: spg=225, R2=0.9982, Chi2=0.0189, dE_global=0.0004. Stopping search after pair 3/6 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 0m 10.5s
  2) Structure inference: 1m 13.9s
  Total: 1m 24.4s
Best solution: spg=221, Wr=4.1302, R2=0.9983, Chi2=0.0188, score=-0.1585, E=-5.7577, dE=0.0000, 
Return best result in spg=221.
Best inferred-SG score observed: -0.1585