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B12CeTh_123

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB12CeTh
Crystal Systemtetragonal
Input SG123
Solved SG123
R20.999
Chi20.015
Rwp/Wr3.0659
Statusaccepted
Valid Structures10
Candidates9
Total Time8m 13.8s
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Search Details

Phase 1 SGs160
Phase 2 Pairs6
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 116/160: spg=117 | Found 14 cell(s): vol=278.7–1193.6 Å³
Phase 1 — rank 117/160: spg=103 | Found 14 cell(s): vol=278.7–1193.6 Å³
Phase 1 — rank 118/160: spg=100 | Found 14 cell(s): vol=278.7–1193.6 Å³
Phase 1 — rank 119/160: spg=94 | Found 14 cell(s): vol=278.7–1193.6 Å³
Phase 1 — rank 120/160: spg=86 | Found 14 cell(s): vol=278.7–1193.6 Å³
Phase 1 — rank 121/160: spg=133 | Found 8 cell(s): vol=557.7–1193.6 Å³
Phase 1 — rank 122/160: spg=128 | Found 8 cell(s): vol=557.7–1193.6 Å³
Phase 1 — rank 123/160: spg=126 | Found 8 cell(s): vol=557.7–1193.6 Å³
Phase 1 — rank 124/160: spg=104 | Found 8 cell(s): vol=557.7–1193.6 Å³
Phase 1 — rank 125/160: spg=135 | Found 8 cell(s): vol=557.7–1193.6 Å³
Phase 1 — rank 126/160: spg=106 | Found 8 cell(s): vol=557.7–1193.6 Å³
Phase 1 — rank 127/160: spg=69 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 128/160: spg=68 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 129/160: spg=67 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 130/160: spg=66 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 131/160: spg=65 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 132/160: spg=64 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 133/160: spg=63 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 134/160: spg=62 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 135/160: spg=61 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 136/160: spg=60 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 137/160: spg=59 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 138/160: spg=58 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 139/160: spg=57 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 140/160: spg=56 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 141/160: spg=55 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 142/160: spg=54 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 143/160: spg=53 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 144/160: spg=52 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 145/160: spg=51 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 146/160: spg=50 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 147/160: spg=49 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 148/160: spg=48 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 149/160: spg=47 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 150/160: spg=42 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 151/160: spg=41 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 152/160: spg=40 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 153/160: spg=39 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 154/160: spg=38 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 155/160: spg=37 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 156/160: spg=36 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 157/160: spg=35 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 158/160: spg=34 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 159/160: spg=33 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 1 — rank 160/160: spg=32 | Found 42 cell(s): vol=645.2–1461.3 Å³
Phase 2: ranked 6 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 139.2–336.6 Å³ | Total candidates: 9
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     123   139.2       0.0001   44        6        0.025        4.113     8.228
2     2     123   168.0       0.0004   32        7        0.037        8.228     2.481
3     2     123   196.9       0.0002   32        11       0.038        8.228     2.909
4     1     86    278.7       0.0005   72        11       0.099        4.113    16.475
5     1     134   336.6       0.0082   37        6        0.187       11.650     2.480
6     1     86    336.6       0.0079   72        11       0.336       11.650     2.480


[Pair 1/6] vol=139.2 Å³, spg=123, dims=   4.113     8.228: 2 WP choices.
WP #1: spg=123, count=9, dof=4, n_wps=5, wyckoff=[['8t', '2h', '2h'], ['1b'], ['1a']]
ID  1-3: * 14   6  123 P4/mmm         5.99 8t 2h 2h 1b 1a ,  vol=139.2 Å³ 0.972, -6.361, 0.242, 0.067  3.150,  0.999,  0.016, 0.2, 13.8s [best-energy-ok]
ID  2-8: * 14   6  123 P4/mmm         5.99 8t 2h 2h 1b 1a ,  vol=139.2 Å³ 0.972, -6.361, 0.244, 0.438  3.118,  0.999,  0.016, 0.2, 3.3s [best-energy-ok]
ID  3-15: * 14   6  123 P4/mmm         5.99 8t 2h 2h 1b 1a ,  vol=139.2 Å³ 0.972, -6.361, 0.244, 0.438  3.118,  0.999,  0.016, 0.2, 3.1s
ID  4-20: * 14   6  123 P4/mmm         5.99 8t 2h 2h 1b 1a ,  vol=139.2 Å³ 0.986, -7.181, 0.001, 0.069  3.066,  0.999,  0.015, 0.3, 4.3s [best-energy-ok]
Metrics: Wr=3.0659, R2=0.9990, Chi2=0.0150, score=0.2692, accepted=True, E=-7.1813, dE=0.0000

Final refinement results: Wr=3.0659, R2=0.9990, Chi2=0.0150
Best structure saved to 0510/cifs/Match_B12CeTh_123.cif
Accepted solution: spg=123, Wr=3.0659, R2=0.9990, Chi2=0.0150, score=0.2692, E=-7.1813, dE=0.0000, 
Good fit found for spg=123, but skipping early stop because only 4 structures have been explored 
WP #2: spg=123, count=4, dof=3, n_wps=4, wyckoff=[['8q', '4i'], ['1c'], ['1a']]
Accepted solution: spg=123, Wr=3.0659, R2=0.9990, Chi2=0.0150, score=0.2692, E=-7.1813, dE=0.0000, 
Good fit found for spg=123, but skipping early stop because only 4 structures have been explored 

[Pair 2/6] vol=168.0 Å³, spg=123, dims=   8.228     2.481: 2 WP choices.
WP #1: spg=123, count=4, dof=3, n_wps=4, wyckoff=[['8q', '4i'], ['1c'], ['1a']]
WP #2: spg=123, count=9, dof=4, n_wps=5, wyckoff=[['8t', '2h', '2h'], ['1b'], ['1a']]

[Pair 3/6] vol=196.9 Å³, spg=123, dims=   8.228     2.909: 2 WP choices.
WP #1: spg=123, count=4, dof=3, n_wps=4, wyckoff=[['8q', '4i'], ['1c'], ['1a']]
WP #2: spg=123, count=9, dof=4, n_wps=5, wyckoff=[['8t', '2h', '2h'], ['1b'], ['1a']]

[Pair 4/6] vol=278.7 Å³, spg=86, dims=   4.113    16.475: 1 WP choices.
WP #1: spg=86, count=2, dof=9, n_wps=5, wyckoff=[['8g', '8g', '8g'], ['2a'], ['2b']]
ID  5-1: * 28  11   86 P42/n          5.98 8g 8g 8g 2a 2b ,  vol=278.7 Å³ 0.515, -6.183, 0.058, 0.075
ID  6-6: * 28  11   86 P42/n          5.98 8g 8g 8g 2a 2b ,  vol=278.7 Å³ 0.475, -6.036, 0.059, 0.077
ID  7-7: * 28  11   86 P42/n          5.98 8g 8g 8g 2a 2b ,  vol=278.7 Å³ 0.469, -5.687, 0.083, 0.086
ID  8-15: * 28  11   86 P42/n          5.98 8g 8g 8g 2a 2b ,  vol=278.7 Å³ 0.499, -5.637, 0.094, 0.075
ID  9-16: * 28  11   86 P42/n          5.98 8g 8g 8g 2a 2b ,  vol=278.7 Å³ 0.475, -6.036, 0.059, 0.077
ID 10-34: * 28  11   86 P42/n          5.98 8g 8g 8g 2a 2b ,  vol=278.7 Å³ 0.430, -6.339, 0.071, 0.099
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Accepted solution found and structure budget reached (10/10); stopping search.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 5m 29.2s
  2) Structure inference: 2m 44.6s
  Total: 8m 13.8s
Best solution: spg=123, Wr=3.0659, R2=0.9990, Chi2=0.0150, score=0.2692, E=-7.1813, dE=0.0000, 
Return best result in spg=123.
Best inferred-SG score observed: 0.2692