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B6Co12La_166

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB6Co12La
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9984
Chi20.0217
Rwp/Wr3.8628
Statusaccepted
Valid Structures23
Candidates4
Total Time24m 10.7s
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Search Details

Phase 1 SGs127
Phase 2 Pairs4
Refined Structures18
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 79/127: spg=67 | Found 18 cell(s): vol=775.0–1415.5 Å³
Phase 1 — rank 80/127: spg=68 | Found 4 cell(s): vol=1155.4–1369.1 Å³
Phase 1 — rank 81/127: spg=72 | Found 8 cell(s): vol=1216.6–1441.2 Å³
Phase 1 — rank 82/127: spg=45 | Found 8 cell(s): vol=1216.6–1441.2 Å³
Phase 1 — rank 83/127: spg=47 | Found 249 cell(s): vol=289.0–1496.9 Å³
Phase 1 — rank 84/127: spg=25 | Found 125 cell(s): vol=289.0–1496.9 Å³
Phase 1 — rank 85/127: spg=16 | Found 42 cell(s): vol=289.0–1496.9 Å³
Phase 1 — rank 86/127: spg=17 | Found 107 cell(s): vol=289.0–1496.9 Å³
Phase 1 — rank 87/127: spg=18 | Found 94 cell(s): vol=347.5–1496.9 Å³
Phase 1 — rank 88/127: spg=19 | Found 28 cell(s): vol=627.4–1441.2 Å³
Phase 1 — rank 89/127: spg=59 | Found 155 cell(s): vol=347.5–1496.9 Å³
Phase 1 — rank 90/127: spg=31 | Found 155 cell(s): vol=347.5–1496.9 Å³
Phase 1 — rank 91/127: spg=51 | Found 96 cell(s): vol=289.0–1496.9 Å³
Phase 1 — rank 92/127: spg=28 | Found 96 cell(s): vol=289.0–1496.9 Å³
Phase 1 — rank 93/127: spg=26 | Found 76 cell(s): vol=289.0–1496.9 Å³
Phase 1 — rank 94/127: spg=53 | Found 76 cell(s): vol=347.5–1496.9 Å³
Phase 1 — rank 95/127: spg=30 | Found 76 cell(s): vol=347.5–1496.9 Å³
Phase 1 — rank 96/127: spg=55 | Found 59 cell(s): vol=697.9–1491.6 Å³
Phase 1 — rank 97/127: spg=32 | Found 59 cell(s): vol=697.9–1491.6 Å³
Phase 1 — rank 98/127: spg=50 | Found 53 cell(s): vol=697.9–1491.6 Å³
Phase 1 — rank 99/127: spg=38 | Found 37 cell(s): vol=697.9–1491.6 Å³
Phase 1 — rank 100/127: spg=65 | Found 31 cell(s): vol=697.9–1441.2 Å³
Phase 1 — rank 101/127: spg=35 | Found 31 cell(s): vol=697.9–1441.2 Å³
Phase 1 — rank 102/127: spg=21 | Found 14 cell(s): vol=697.9–1441.2 Å³
Phase 1 — rank 103/127: spg=20 | Found 12 cell(s): vol=757.7–1441.2 Å³
Phase 1 — rank 104/127: spg=58 | Found 126 cell(s): vol=757.7–1491.6 Å³
Phase 1 — rank 105/127: spg=34 | Found 126 cell(s): vol=757.7–1491.6 Å³
Phase 1 — rank 106/127: spg=52 | Found 69 cell(s): vol=757.7–1491.6 Å³
Phase 1 — rank 107/127: spg=62 | Found 72 cell(s): vol=754.6–1491.6 Å³
Phase 1 — rank 108/127: spg=33 | Found 72 cell(s): vol=754.6–1491.6 Å³
Phase 1 — rank 109/127: spg=60 | Found 46 cell(s): vol=757.7–1491.6 Å³
Phase 1 — rank 110/127: spg=57 | Found 45 cell(s): vol=347.5–1496.9 Å³
Phase 1 — rank 111/127: spg=29 | Found 45 cell(s): vol=347.5–1496.9 Å³
Phase 1 — rank 112/127: spg=63 | Found 14 cell(s): vol=757.7–1441.2 Å³
Phase 1 — rank 113/127: spg=36 | Found 14 cell(s): vol=757.7–1441.2 Å³
Phase 1 — rank 114/127: spg=48 | Found 126 cell(s): vol=846.2–1441.2 Å³
Phase 1 — rank 115/127: spg=66 | Found 8 cell(s): vol=1155.4–1417.2 Å³
Phase 1 — rank 116/127: spg=37 | Found 8 cell(s): vol=1155.4–1417.2 Å³
Phase 1 — rank 117/127: spg=71 | Found 90 cell(s): vol=846.2–1441.2 Å³
Phase 1 — rank 118/127: spg=44 | Found 90 cell(s): vol=846.2–1441.2 Å³
Phase 1 — rank 119/127: spg=24 | Found 15 cell(s): vol=846.2–1441.2 Å³
Phase 1 — rank 120/127: spg=23 | Found 15 cell(s): vol=846.2–1441.2 Å³
Phase 1 — rank 121/127: spg=74 | Found 34 cell(s): vol=996.9–1441.2 Å³
Phase 1 — rank 122/127: spg=46 | Found 34 cell(s): vol=996.9–1441.2 Å³
Phase 1 — rank 123/127: spg=49 | Found 30 cell(s): vol=347.5–1496.9 Å³
Phase 1 — rank 124/127: spg=27 | Found 15 cell(s): vol=347.5–1496.9 Å³
Phase 1 — rank 125/127: spg=54 | Found 38 cell(s): vol=775.8–1491.6 Å³
Phase 1 — rank 126/127: spg=56 | Found 42 cell(s): vol=779.3–1491.6 Å³
Phase 1 — rank 127/127: spg=61 | Found 42 cell(s): vol=775.8–1491.6 Å³
Phase 2: ranked 4 (cell, SPG) pair(s) from 127 seed SPG candidates. Volume range: 578.1–1156.2 Å³ | Total candidates: 4
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   578.1       0.0002   41        2        0.022        9.460     7.459
2     1     148   578.1       0.0002   75        2        0.030        9.460     7.459
3     1     161   1156.2      0.0002   206       7        0.114        9.460    14.918
4     1     148   1156.2      0.0002   206       7        0.114        9.460    14.918


[Pair 1/4] vol=578.1 Å³, spg=166, dims=   9.460     7.459: 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           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.804, -6.792, 0.130, 0.193 83.422,  0.274, 10.124, -35.0, 10.9s [best-energy-ok]
ID  2-7: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.988, -7.203, 0.002, 0.146  3.863,  0.998,  0.022, -0.1, 2.2s [best-energy-ok]
ID  3-10: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.651, -6.734, 0.158, 0.049
ID  4-14: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.805, -6.409, 0.168, 0.096 84.793,  0.250, 10.459, -35.6, 7.0s
ID  5-20: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.988, -7.203, 0.002, 0.067  3.864,  0.998,  0.022, -0.1, 2.4s
ID  6-22: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.795, -6.890, 0.095, 0.071 81.231,  0.312,  9.599, -33.9, 5.2s
ID  7-30: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.795, -6.890, 0.094, 0.101 81.010,  0.316,  9.547, -33.8, 5.6s
ID  8-32: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.645, -6.734, 0.161, 0.072
ID  9-35: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.794, -6.890, 0.098, 0.079 81.349,  0.310,  9.627, -34.0, 5.3s
ID 10-47: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.410, -6.268, 0.183, 0.082
ID 11-52: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.988, -7.203, 0.000, 0.063  3.863,  0.998,  0.022, -0.1, 3.7s [best-energy-ok]
ID 12-55: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.988, -7.203, 0.001, 0.070  3.865,  0.998,  0.022, -0.1, 2.2s
ID 13-63: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.988, -7.203, 0.000, 0.083  3.864,  0.998,  0.022, -0.1, 2.0s
ID 14-74: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.987, -7.178, 0.018, 0.469  3.868,  0.998,  0.022, -0.1, 2.4s
ID 15-75: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.804, -6.884, 0.091, 0.257 80.775,  0.320,  9.491, -33.7, 4.3s
ID 16-79: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.988, -7.203, 0.003, 0.070  3.864,  0.998,  0.022, -0.1, 2.2s
ID 17-85: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.794, -6.890, 0.095, 0.074 81.022,  0.316,  9.549, -33.8, 6.1s
ID 18-94: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.787, -6.890, 0.095, 0.087 81.146,  0.313,  9.579, -33.9, 5.6s
ID 19-99: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.988, -7.203, 0.001, 0.092  3.864,  0.998,  0.022, -0.1, 2.3s
ID 20-107: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.641, -6.733, 0.161, 0.095
ID 21-110: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.988, -7.182, 0.016, 0.425  3.867,  0.998,  0.022, -0.1, 2.5s
ID 22-113: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.412, -6.268, 0.185, 0.081
ID 23-119: * 57   7  166 R-3m           7.85 18h 18h 18g 3a ,  vol=578.1 Å³ 0.804, -6.792, 0.129, 0.071 83.490,  0.273, 10.140, -35.0, 3.9s
Metrics: Wr=3.8628, R2=0.9984, Chi2=0.0217, score=-0.0518, accepted=True, E=-7.2032, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.8628, R2=0.9984, Chi2=0.0217
Best structure saved to 0510/cifs/Match_B6Co12La_166.cif
Accepted solution: spg=166, Wr=3.8628, R2=0.9984, Chi2=0.0217, score=-0.0518, E=-7.2032, dE=0.0000, 
Good fit found early: spg=166, R2=0.9984, Chi2=0.0217, dE_global=0.0000. Stopping search after pair 1/4 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 09.0s
  2) Structure inference: 14m 01.7s
  Total: 24m 10.7s
Best solution: spg=166, Wr=3.8628, R2=0.9984, Chi2=0.0217, score=-0.0518, E=-7.2032, dE=0.0000, 
Return best result in spg=166.
Best inferred-SG score observed: -0.0518