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B6Ni12Y_166

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB6Ni12Y
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9985
Chi20.0198
Rwp/Wr3.7988
Statusaccepted
Valid Structures10
Candidates9
Total Time19m 27.7s
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Search Details

Phase 1 SGs160
Phase 2 Pairs9
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 108/160: spg=33 | Found 70 cell(s): vol=228.1–1472.7 Å³
Phase 1 — rank 109/160: spg=60 | Found 66 cell(s): vol=305.0–1472.7 Å³
Phase 1 — rank 110/160: spg=56 | Found 62 cell(s): vol=577.2–1472.7 Å³
Phase 1 — rank 111/160: spg=49 | Found 58 cell(s): vol=577.4–1472.7 Å³
Phase 1 — rank 112/160: spg=27 | Found 29 cell(s): vol=577.4–1472.7 Å³
Phase 1 — rank 113/160: spg=61 | Found 63 cell(s): vol=577.4–1472.7 Å³
Phase 1 — rank 114/160: spg=48 | Found 105 cell(s): vol=577.2–1472.7 Å³
Phase 1 — rank 115/160: spg=50 | Found 72 cell(s): vol=305.0–1472.7 Å³
Phase 1 — rank 116/160: spg=58 | Found 107 cell(s): vol=262.8–1472.7 Å³
Phase 1 — rank 117/160: spg=34 | Found 107 cell(s): vol=262.8–1472.7 Å³
Phase 1 — rank 118/160: spg=47 | Found 204 cell(s): vol=228.1–1472.7 Å³
Phase 1 — rank 119/160: spg=25 | Found 103 cell(s): vol=228.1–1472.7 Å³
Phase 1 — rank 120/160: spg=16 | Found 35 cell(s): vol=228.1–1472.7 Å³
Phase 1 — rank 121/160: spg=17 | Found 98 cell(s): vol=228.1–1472.7 Å³
Phase 1 — rank 122/160: spg=18 | Found 92 cell(s): vol=228.1–1472.7 Å³
Phase 1 — rank 123/160: spg=59 | Found 143 cell(s): vol=228.1–1472.7 Å³
Phase 1 — rank 124/160: spg=31 | Found 143 cell(s): vol=228.1–1472.7 Å³
Phase 1 — rank 125/160: spg=51 | Found 104 cell(s): vol=228.1–1472.7 Å³
Phase 1 — rank 126/160: spg=28 | Found 104 cell(s): vol=228.1–1472.7 Å³
Phase 1 — rank 127/160: spg=26 | Found 75 cell(s): vol=228.1–1472.7 Å³
Phase 1 — rank 128/160: spg=38 | Found 56 cell(s): vol=305.0–1472.7 Å³
Phase 1 — rank 129/160: spg=65 | Found 52 cell(s): vol=305.0–1472.7 Å³
Phase 1 — rank 130/160: spg=35 | Found 52 cell(s): vol=305.0–1472.7 Å³
Phase 1 — rank 131/160: spg=21 | Found 18 cell(s): vol=305.0–1472.7 Å³
Phase 1 — rank 132/160: spg=20 | Found 26 cell(s): vol=305.0–1472.7 Å³
Phase 1 — rank 133/160: spg=40 | Found 41 cell(s): vol=305.0–1472.7 Å³
Phase 1 — rank 134/160: spg=63 | Found 39 cell(s): vol=305.0–1472.7 Å³
Phase 1 — rank 135/160: spg=36 | Found 39 cell(s): vol=305.0–1472.7 Å³
Phase 1 — rank 136/160: spg=19 | Found 29 cell(s): vol=228.1–1472.7 Å³
Phase 1 — rank 137/160: spg=66 | Found 26 cell(s): vol=609.9–1472.7 Å³
Phase 1 — rank 138/160: spg=37 | Found 26 cell(s): vol=609.9–1472.7 Å³
Phase 1 — rank 139/160: spg=39 | Found 34 cell(s): vol=577.4–1472.7 Å³
Phase 1 — rank 140/160: spg=67 | Found 34 cell(s): vol=577.4–1472.7 Å³
Phase 1 — rank 141/160: spg=41 | Found 24 cell(s): vol=577.4–1472.7 Å³
Phase 1 — rank 142/160: spg=64 | Found 24 cell(s): vol=577.4–1472.7 Å³
Phase 1 — rank 143/160: spg=68 | Found 16 cell(s): vol=870.4–1472.7 Å³
Phase 1 — rank 144/160: spg=69 | Found 6 cell(s): vol=1472.7–1472.7 Å³
Phase 1 — rank 145/160: spg=42 | Found 6 cell(s): vol=1472.7–1472.7 Å³
Phase 1 — rank 146/160: spg=22 | Found 1 cell(s): vol=1472.7 Å³
Phase 1 — rank 147/160: spg=72 | Found 16 cell(s): vol=611.5–1459.7 Å³
Phase 1 — rank 148/160: spg=45 | Found 16 cell(s): vol=611.5–1459.7 Å³
Phase 1 — rank 149/160: spg=74 | Found 35 cell(s): vol=577.2–1459.7 Å³
Phase 1 — rank 150/160: spg=46 | Found 35 cell(s): vol=577.2–1459.7 Å³
Phase 1 — rank 151/160: spg=71 | Found 69 cell(s): vol=577.2–1459.7 Å³
Phase 1 — rank 152/160: spg=44 | Found 69 cell(s): vol=577.2–1459.7 Å³
Phase 1 — rank 153/160: spg=24 | Found 12 cell(s): vol=577.2–1459.7 Å³
Phase 1 — rank 154/160: spg=23 | Found 12 cell(s): vol=577.2–1459.7 Å³
Phase 1 — rank 155/160: spg=73 | Found 6 cell(s): vol=1459.7–1459.7 Å³
Phase 1 — rank 156/160: spg=12 | Found 20 cell(s): vol=304.7–1095.9 Å³
Phase 1 — rank 157/160: spg=8 | Found 20 cell(s): vol=304.7–1095.9 Å³
Phase 1 — rank 158/160: spg=5 | Found 20 cell(s): vol=304.7–1095.9 Å³
Phase 1 — rank 159/160: spg=15 | Found 4 cell(s): vol=384.8–654.5 Å³
Phase 1 — rank 160/160: spg=9 | Found 4 cell(s): vol=384.8–654.5 Å³
Phase 2: ranked 9 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 304.7–1154.5 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     1     166   577.3       0.0001   41        5        0.028        9.494     7.397
2     1     148   577.3       0.0001   75        5        0.037        9.494     7.397
3     1     161   1154.4      0.0003   206       9        0.178        9.493    14.791
4     1     148   1154.4      0.0003   206       9        0.178        9.493    14.791
5     1     12    304.7       0.0187   87        7        0.265        6.729     9.538     4.748    89.780
6     1     12    384.8       0.0183   111       7        0.334        7.398     9.490     7.372    48.020
7     1     12    460.5       0.1104   126       9        0.893       12.981    14.066     2.977    57.900
8     1     161   1154.5      0.0439   249       8        1.304       19.047     3.675
9     1     148   1154.5      0.0439   249       8        1.304       19.047     3.675


[Pair 1/9] vol=577.3 Å³, spg=166, dims=   9.494     7.397: 1 WP choices.
WP #1: spg=166, count=2, dof=5, n_wps=4, wyckoff=[['18h'], ['18h', '18g'], ['3a']]
ID  1-6: * 57   7  166 R-3m           7.40 18h 18h 18g 3a ,  vol=577.3 Å³ 0.800, -6.188, 0.102, 0.219 78.455,  0.359,  8.425, -32.5, 12.8s [best-energy-ok]
ID  2-7: * 57   7  166 R-3m           7.40 18h 18h 18g 3a ,  vol=577.3 Å³ 0.986, -6.498, 0.001, 0.168  3.799,  0.998,  0.020, -0.0, 3.7s [best-energy-ok]
ID  3-10: * 57   7  166 R-3m           7.40 18h 18h 18g 3a ,  vol=577.3 Å³ 0.707, -6.131, 0.141, 0.088 83.054,  0.281,  9.442, -34.7, 5.2s
ID  4-14: * 57   7  166 R-3m           7.40 18h 18h 18g 3a ,  vol=577.3 Å³ 0.825, -5.938, 0.120, 0.088 72.338,  0.455,  7.163, -29.7, 3.4s
ID  5-15: * 57   7  166 R-3m           7.40 18h 18h 18g 3a ,  vol=577.3 Å³ 0.422, -5.659, 0.164, 0.068
ID  6-20: * 57   7  166 R-3m           7.40 18h 18h 18g 3a ,  vol=577.3 Å³ 0.986, -6.498, 0.006, 0.085  3.806,  0.998,  0.020, -0.0, 2.1s
ID  7-22: * 57   7  166 R-3m           7.40 18h 18h 18g 3a ,  vol=577.3 Å³ 0.757, -6.219, 0.062, 0.092 83.403,  0.275,  9.521, -34.9, 1.5s
ID  8-30: * 57   7  166 R-3m           7.40 18h 18h 18g 3a ,  vol=577.3 Å³ 0.798, -6.188, 0.104, 0.082 78.658,  0.355,  8.469, -32.6, 3.3s
ID  9-32: * 57   7  166 R-3m           7.40 18h 18h 18g 3a ,  vol=577.3 Å³ 0.707, -6.131, 0.139, 0.093 83.039,  0.282,  9.438, -34.7, 5.4s
Metrics: Wr=3.7988, R2=0.9985, Chi2=0.0198, score=-0.0257, accepted=True, E=-6.4976, dE=0.0004

Final refinement results: Wr=3.7988, R2=0.9985, Chi2=0.0198
Best structure saved to 0510/cifs/Match_B6Ni12Y_166.cif
Accepted solution: spg=166, Wr=3.7988, R2=0.9985, Chi2=0.0198, score=-0.0257, E=-6.4976, dE=0.0004, 
Good fit found for spg=166, but skipping early stop because only 9 structures have been explored 

[Pair 2/9] vol=577.3 Å³, spg=148, dims=   9.494     7.397: 1 WP choices.
WP #1: spg=148, count=1, dof=9, n_wps=4, wyckoff=[['18f'], ['18f', '18f'], ['3a']]
ID 10-1: * 57  11  148 R-3            7.40 18f 18f 18f 3a ,  vol=577.3 Å³ 0.597, -6.335, 0.044, 0.082
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: 12m 26.7s
  2) Structure inference: 7m 01.0s
  Total: 19m 27.7s
Best solution: spg=166, Wr=3.7988, R2=0.9985, Chi2=0.0198, score=-0.0257, E=-6.4976, dE=0.0004, 
Return best result in spg=166.
Best inferred-SG score observed: -0.0257