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Si6Ta3V7_189

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaSi6Ta3V7
Crystal Systemhexagonal
Input SG189
Solved SG189
R20.9985
Chi20.0198
Rwp/Wr3.7511
Statusaccepted
Valid Structures15
Candidates2
Total Time5m 54.9s
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Search Details

Phase 1 SGs128
Phase 2 Pairs2
Refined Structures14
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 70/128: spg=77 | Found 1 cell(s): vol=1224.9 Å³
Phase 1 — rank 71/128: spg=76 | Found 1 cell(s): vol=1224.9 Å³
Phase 1 — rank 72/128: spg=74 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 73/128: spg=73 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 74/128: spg=72 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 75/128: spg=71 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 76/128: spg=69 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 77/128: spg=68 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 78/128: spg=67 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 79/128: spg=66 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 80/128: spg=65 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 81/128: spg=64 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 82/128: spg=63 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 83/128: spg=62 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 84/128: spg=61 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 85/128: spg=60 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 86/128: spg=59 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 87/128: spg=58 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 88/128: spg=57 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 89/128: spg=56 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 90/128: spg=55 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 91/128: spg=54 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 92/128: spg=53 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 93/128: spg=52 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 94/128: spg=51 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 95/128: spg=50 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 96/128: spg=49 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 97/128: spg=48 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 98/128: spg=47 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 99/128: spg=46 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 100/128: spg=45 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 101/128: spg=44 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 102/128: spg=42 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 103/128: spg=41 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 104/128: spg=40 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 105/128: spg=39 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 106/128: spg=38 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 107/128: spg=37 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 108/128: spg=36 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 109/128: spg=35 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 110/128: spg=34 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 111/128: spg=33 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 112/128: spg=32 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 113/128: spg=31 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 114/128: spg=30 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 115/128: spg=29 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 116/128: spg=28 | Found 6 cell(s): vol=904.1 Å³
Phase 1 — rank 117/128: spg=27 | Found 3 cell(s): vol=904.1 Å³
Phase 1 — rank 118/128: spg=26 | Found 3 cell(s): vol=904.1 Å³
Phase 1 — rank 119/128: spg=25 | Found 3 cell(s): vol=904.1 Å³
Phase 1 — rank 120/128: spg=24 | Found 1 cell(s): vol=904.1 Å³
Phase 1 — rank 121/128: spg=23 | Found 1 cell(s): vol=904.1 Å³
Phase 1 — rank 122/128: spg=22 | Found 1 cell(s): vol=904.1 Å³
Phase 1 — rank 123/128: spg=21 | Found 1 cell(s): vol=904.1 Å³
Phase 1 — rank 124/128: spg=20 | Found 3 cell(s): vol=904.1 Å³
Phase 1 — rank 125/128: spg=19 | Found 1 cell(s): vol=904.1 Å³
Phase 1 — rank 126/128: spg=18 | Found 3 cell(s): vol=904.1 Å³
Phase 1 — rank 127/128: spg=17 | Found 3 cell(s): vol=904.1 Å³
Phase 1 — rank 128/128: spg=16 | Found 1 cell(s): vol=904.1 Å³
Phase 2: ranked 2 (cell, SPG) pair(s) from 128 seed SPG candidates. Volume range: 226.1–226.1 Å³ | Total candidates: 2
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     189   226.1       0.0005   32        7        0.049        7.302     4.896
2     1     149   226.1       0.0005   36        7        0.052        7.302     4.896


[Pair 1/2] vol=226.1 Å³, spg=189, dims=   7.302     4.896: 1 WP choices.
WP #1: spg=189, count=1, dof=5, n_wps=5, wyckoff=[['3g', '3f'], ['3f'], ['4h', '3g']]
ID  1-13: * 16   7  189 P-62m          7.84 3g 3f 3f 4h 3g ,  vol=226.1 Å³ 0.987, -8.815, 0.005, 0.089  3.902,  0.998,  0.021, -0.1, 12.5s [best-energy-ok]
ID  2-15: * 16   7  189 P-62m          7.84 3g 3f 3f 4h 3g ,  vol=226.1 Å³ 0.988, -8.815, 0.006, 0.081  3.908,  0.998,  0.021, -0.1, 3.8s
ID  3-27: * 16   7  189 P-62m          7.84 3g 3f 3f 4h 3g ,  vol=226.1 Å³ 0.832, -8.389, 0.026, 0.096 55.487,  0.681,  4.323, -22.0, 4.2s
ID  4-29: * 16   7  189 P-62m          7.84 3g 3f 3f 4h 3g ,  vol=226.1 Å³ 0.988, -8.815, 0.007, 0.090  3.827,  0.998,  0.021, -0.0, 3.4s [best-energy-ok]
ID  5-30: * 16   7  189 P-62m          7.84 3g 3f 3f 4h 3g ,  vol=226.1 Å³ 0.972, -8.535, 0.006, 0.068 11.132,  0.987,  0.174, -3.0, 2.6s
ID  6-40: * 16   7  189 P-62m          7.84 3g 3f 3f 4h 3g ,  vol=226.1 Å³ 0.655, -8.219, 0.066, 0.071
ID  7-47: * 16   7  189 P-62m          7.84 3g 3f 3f 4h 3g ,  vol=226.1 Å³ 0.972, -8.535, 0.007, 0.087  8.893,  0.992,  0.111, -2.1, 3.2s
ID  8-48: * 16   7  189 P-62m          7.84 3g 3f 3f 4h 3g ,  vol=226.1 Å³ 0.988, -8.815, 0.007, 0.086  3.900,  0.998,  0.021, -0.1, 3.7s
ID  9-59: * 16   7  189 P-62m          7.84 3g 3f 3f 4h 3g ,  vol=226.1 Å³ 0.834, -8.389, 0.027, 0.095 56.105,  0.674,  4.420, -22.3, 10.7s
ID 10-62: * 16   7  189 P-62m          7.84 3g 3f 3f 4h 3g ,  vol=226.1 Å³ 0.988, -8.815, 0.005, 0.088  3.753,  0.999,  0.020, -0.0, 3.9s [best-energy-ok]
ID 11-68: * 16   7  189 P-62m          7.84 3g 3f 3f 4h 3g ,  vol=226.1 Å³ 0.988, -8.814, 0.005, 0.100  3.751,  0.999,  0.020, -0.0, 3.4s [best-energy-ok]
ID 12-69: * 16   7  189 P-62m          7.84 3g 3f 3f 4h 3g ,  vol=226.1 Å³ 0.987, -8.815, 0.006, 0.086  3.753,  0.999,  0.020, -0.0, 3.5s
ID 13-75: * 16   7  189 P-62m          7.84 3g 3f 3f 4h 3g ,  vol=226.1 Å³ 0.988, -8.815, 0.005, 0.073  3.903,  0.998,  0.021, -0.1, 3.4s
ID 14-92: * 16   7  189 P-62m          7.84 3g 3f 3f 4h 3g ,  vol=226.1 Å³ 0.833, -8.389, 0.027, 0.072 56.317,  0.671,  4.453, -22.4, 10.3s
ID 15-93: * 16   7  189 P-62m          7.84 3g 3f 3f 4h 3g ,  vol=226.1 Å³ 0.771, -8.413, 0.028, 0.084 68.674,  0.511,  6.621, -28.0, 1.8s
Metrics: Wr=3.7511, R2=0.9985, Chi2=0.0198, score=-0.0066, accepted=True, E=-8.8144, dE=0.0005
Early stop: excellent solution found.

Final refinement results: Wr=3.7511, R2=0.9985, Chi2=0.0198
Best structure saved to 0510/cifs/Match_Si6Ta3V7_189.cif
Accepted solution: spg=189, Wr=3.7511, R2=0.9985, Chi2=0.0198, score=-0.0066, E=-8.8144, dE=0.0005, 
Good fit found early: spg=189, R2=0.9985, Chi2=0.0198, dE_global=0.0005. Stopping search after pair 1/2 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 2m 27.5s
  2) Structure inference: 3m 27.4s
  Total: 5m 54.9s
Best solution: spg=189, Wr=3.7511, R2=0.9985, Chi2=0.0198, score=-0.0066, E=-8.8144, dE=0.0005, 
Return best result in spg=189.
Best inferred-SG score observed: -0.0066