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C3Ce2Ni5_127

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaC3Ce2Ni5
Crystal Systemtetragonal
Input SG127
Solved SG127
R20.9985
Chi20.019
Rwp/Wr3.8561
Statusaccepted
Valid Structures16
Candidates12
Total Time13m 56.0s
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Search Details

Phase 1 SGs123
Phase 2 Pairs8
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 80/123: spg=53 | Found 27 cell(s): vol=539.6–1488.8 Å³
Phase 1 — rank 81/123: spg=30 | Found 27 cell(s): vol=539.6–1488.8 Å³
Phase 1 — rank 82/123: spg=62 | Found 21 cell(s): vol=539.9–1488.8 Å³
Phase 1 — rank 83/123: spg=33 | Found 21 cell(s): vol=539.9–1488.8 Å³
Phase 1 — rank 84/123: spg=52 | Found 17 cell(s): vol=755.1–1488.8 Å³
Phase 1 — rank 85/123: spg=50 | Found 14 cell(s): vol=539.6–1467.7 Å³
Phase 1 — rank 86/123: spg=38 | Found 11 cell(s): vol=539.6–1467.7 Å³
Phase 1 — rank 87/123: spg=65 | Found 11 cell(s): vol=539.6–1467.7 Å³
Phase 1 — rank 88/123: spg=35 | Found 11 cell(s): vol=539.6–1467.7 Å³
Phase 1 — rank 89/123: spg=21 | Found 7 cell(s): vol=539.6–1467.7 Å³
Phase 1 — rank 90/123: spg=39 | Found 5 cell(s): vol=1079.0–1467.7 Å³
Phase 1 — rank 91/123: spg=67 | Found 5 cell(s): vol=1079.0–1467.7 Å³
Phase 1 — rank 92/123: spg=48 | Found 24 cell(s): vol=775.8–1488.8 Å³
Phase 1 — rank 93/123: spg=71 | Found 24 cell(s): vol=775.8–1488.8 Å³
Phase 1 — rank 94/123: spg=44 | Found 24 cell(s): vol=775.8–1488.8 Å³
Phase 1 — rank 95/123: spg=24 | Found 6 cell(s): vol=775.8–1488.8 Å³
Phase 1 — rank 96/123: spg=23 | Found 6 cell(s): vol=775.8–1488.8 Å³
Phase 1 — rank 97/123: spg=41 | Found 1 cell(s): vol=1079.0 Å³
Phase 1 — rank 98/123: spg=64 | Found 1 cell(s): vol=1079.0 Å³
Phase 1 — rank 99/123: spg=66 | Found 1 cell(s): vol=1079.2 Å³
Phase 1 — rank 100/123: spg=37 | Found 1 cell(s): vol=1079.2 Å³
Phase 1 — rank 101/123: spg=20 | Found 4 cell(s): vol=755.1–1467.7 Å³
Phase 1 — rank 102/123: spg=40 | Found 3 cell(s): vol=755.1–1079.2 Å³
Phase 1 — rank 103/123: spg=63 | Found 3 cell(s): vol=755.1–1079.2 Å³
Phase 1 — rank 104/123: spg=36 | Found 3 cell(s): vol=755.1–1079.2 Å³
Phase 1 — rank 105/123: spg=57 | Found 14 cell(s): vol=539.9–1467.7 Å³
Phase 1 — rank 106/123: spg=29 | Found 14 cell(s): vol=539.9–1467.7 Å³
Phase 1 — rank 107/123: spg=49 | Found 14 cell(s): vol=539.9–1467.7 Å³
Phase 1 — rank 108/123: spg=27 | Found 9 cell(s): vol=539.9–1467.7 Å³
Phase 1 — rank 109/123: spg=60 | Found 10 cell(s): vol=755.1–1488.8 Å³
Phase 1 — rank 110/123: spg=56 | Found 8 cell(s): vol=775.9–1488.8 Å³
Phase 1 — rank 111/123: spg=54 | Found 6 cell(s): vol=1079.0–1467.7 Å³
Phase 1 — rank 112/123: spg=61 | Found 6 cell(s): vol=1079.0–1467.7 Å³
Phase 1 — rank 113/123: spg=12 | Found 14 cell(s): vol=607.2–1488.5 Å³
Phase 1 — rank 114/123: spg=8 | Found 14 cell(s): vol=607.2–1488.5 Å³
Phase 1 — rank 115/123: spg=5 | Found 14 cell(s): vol=607.2–1488.5 Å³
Phase 1 — rank 116/123: spg=13 | Found 14 cell(s): vol=269.8–1412.2 Å³
Phase 1 — rank 117/123: spg=7 | Found 14 cell(s): vol=269.8–1412.2 Å³
Phase 1 — rank 118/123: spg=10 | Found 9 cell(s): vol=269.8–1412.2 Å³
Phase 1 — rank 119/123: spg=6 | Found 9 cell(s): vol=269.8–1412.2 Å³
Phase 1 — rank 120/123: spg=3 | Found 9 cell(s): vol=269.8–1412.2 Å³
Phase 1 — rank 121/123: spg=11 | Found 8 cell(s): vol=269.8–1412.2 Å³
Phase 1 — rank 122/123: spg=4 | Found 8 cell(s): vol=269.8–1412.2 Å³
Phase 1 — rank 123/123: spg=14 | Found 13 cell(s): vol=269.8–1412.2 Å³
Phase 2: ranked 8 (cell, SPG) pair(s) from 123 seed SPG candidates. Volume range: 269.7–539.9 Å³ | Total candidates: 12
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     47    269.7       0.0002   24        18       0.029        8.335     8.333     3.883
2     2     127   269.7       0.0003   64        12       0.040        8.333     3.883
3     1     47    269.7       0.0002   64        18       0.047        3.883     8.335     8.333
4     1     47    269.7       0.0002   64        18       0.047        8.335     3.883     8.333
5     1     55    269.7       0.0002   64        18       0.047        8.335     8.333     3.883
6     2     128   539.4       0.0003   126       18       0.097        8.333     7.767
7     1     58    539.9       0.0012   133       29       0.226        8.335     8.340     7.767
8     3     62    539.9       0.0012   426       29       0.405        8.335     7.767     8.340


[Pair 1/8] vol=269.7 Å³, spg=47, dims=   8.335     8.333     3.883: 1 WP choices.
WP #1: spg=47, count=1, dof=8, n_wps=12, wyckoff=[['2r', '2r', '1g', '1a'], ['2q', '2q'], ['2t', '2t', '2s', '2s', '1f', '1d']]

[Pair 2/8] vol=269.7 Å³, spg=127, dims=   8.333     3.883: 2 WP choices.
WP #1: spg=127, count=2, dof=4, n_wps=5, wyckoff=[['4g', '2a'], ['4g'], ['8j', '2c']]
ID  1-5: * 20   6  127 P4/mbm         7.51 4g 2a 4g 8j 2c ,  vol=269.7 Å³ 0.899, -6.320, 0.086, 0.074 18.225,  0.966,  0.425, -5.9, 12.0s [best-energy-ok]
ID  2-13: * 20   6  127 P4/mbm         7.51 4g 2a 4g 8j 2c ,  vol=269.7 Å³ 0.535, -6.504, 0.069, 0.066
ID  3-15: * 20   6  127 P4/mbm         7.51 4g 2a 4g 8j 2c ,  vol=269.7 Å³ 0.899, -6.320, 0.086, 0.074 18.225,  0.966,  0.425, -5.9, 3.7s
ID  4-28: * 20   6  127 P4/mbm         7.51 4g 2a 4g 8j 2c ,  vol=269.7 Å³ 0.897, -6.321, 0.086, 0.022 17.048,  0.970,  0.372, -5.4, 4.3s
ID  5-31: * 20   6  127 P4/mbm         7.51 4g 2a 4g 8j 2c ,  vol=269.7 Å³ 0.589, -6.504, 0.073, 0.043
ID  6-32: * 20   6  127 P4/mbm         7.51 4g 2a 4g 8j 2c ,  vol=269.7 Å³ 0.548, -6.504, 0.070, 0.068
Metrics: Wr=18.2248, R2=0.9657, Chi2=0.4251, score=-5.9263, accepted=False, E=-6.3204, dE=0.1840

Final refinement results: Wr=18.2248, R2=0.9657, Chi2=0.4251
Best structure saved to 0510/cifs/Match_C3Ce2Ni5_127.cif
WP #2: spg=127, count=8, dof=4, n_wps=5, wyckoff=[['4h', '2b'], ['4g'], ['8j', '2a']]
ID  7-4: * 20   6  127 P4/mbm         7.51 4h 2b 4g 8j 2a ,  vol=269.7 Å³ 0.308, -6.119, 0.219, 0.065
ID  8-5: * 20   6  127 P4/mbm         7.51 4h 2b 4g 8j 2a ,  vol=269.7 Å³ 0.987, -7.129, 0.005, 0.057  3.856,  0.998,  0.019, -0.0, 2.7s [best-energy-ok]
ID  9-8: * 20   6  127 P4/mbm         7.51 4h 2b 4g 8j 2a ,  vol=269.7 Å³ 0.889, -6.698, 0.024, 0.057  6.138,  0.996,  0.048, -1.0, 5.1s
ID 10-11: * 20   6  127 P4/mbm         7.51 4h 2b 4g 8j 2a ,  vol=269.7 Å³ 0.308, -6.119, 0.219, 0.058
ID 11-14: * 20   6  127 P4/mbm         7.51 4h 2b 4g 8j 2a ,  vol=269.7 Å³ 0.881, -6.698, 0.026, 0.070  4.741,  0.998,  0.029, -0.4, 4.0s
ID 12-15: * 20   6  127 P4/mbm         7.51 4h 2b 4g 8j 2a ,  vol=269.7 Å³ 0.987, -7.129, 0.005, 0.057  3.856,  0.998,  0.019, -0.0, 3.0s
ID 13-23: * 20   6  127 P4/mbm         7.51 4h 2b 4g 8j 2a ,  vol=269.7 Å³ 0.881, -6.698, 0.026, 0.070  4.707,  0.998,  0.028, -0.4, 4.0s
ID 14-27: * 20   6  127 P4/mbm         7.51 4h 2b 4g 8j 2a ,  vol=269.7 Å³ 0.308, -6.119, 0.219, 0.065
ID 15-28: * 20   6  127 P4/mbm         7.51 4h 2b 4g 8j 2a ,  vol=269.7 Å³ 0.890, -6.698, 0.028, 0.035  8.591,  0.992,  0.094, -2.0, 4.4s
ID 16-32: * 20   6  127 P4/mbm         7.51 4h 2b 4g 8j 2a ,  vol=269.7 Å³ 0.822, -4.713, 0.054, 0.410 58.768,  0.644,  4.420, -23.4, 13.0s
Metrics: Wr=3.8561, R2=0.9985, Chi2=0.0190, score=-0.0486, accepted=True, E=-7.1290, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.8561, R2=0.9985, Chi2=0.0190
Best structure saved to 0510/cifs/Match_C3Ce2Ni5_127.cif
Accepted solution: spg=127, Wr=3.8561, R2=0.9985, Chi2=0.0190, score=-0.0486, E=-7.1290, dE=0.0000, 
Good fit found early: spg=127, R2=0.9985, Chi2=0.0190, dE_global=0.0000. Stopping search after pair 2/8 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 25.6s
  2) Structure inference: 3m 30.4s
  Total: 13m 56.0s
Best solution: spg=127, Wr=3.8561, R2=0.9985, Chi2=0.0190, score=-0.0486, E=-7.1290, dE=0.0000, 
Return best result in spg=127.
Best inferred-SG score observed: -0.0486