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Si6Tc7U4_229

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaSi6Tc7U4
Crystal Systemcubic
Input SG229
Solved SG229
R20.999
Chi20.016
Rwp/Wr3.0756
Statusaccepted
Valid Structures10
Candidates10
Total Time9m 45.7s
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Search Details

Phase 1 SGs160
Phase 2 Pairs9
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 115/160: spg=136 | Found 11 cell(s): vol=277.8–1389.3 Å³
Phase 1 — rank 116/160: spg=118 | Found 11 cell(s): vol=277.8–1389.3 Å³
Phase 1 — rank 117/160: spg=102 | Found 11 cell(s): vol=277.8–1389.3 Å³
Phase 1 — rank 118/160: spg=86 | Found 11 cell(s): vol=277.8–1188.2 Å³
Phase 1 — rank 119/160: spg=137 | Found 9 cell(s): vol=474.1–1188.2 Å³
Phase 1 — rank 120/160: spg=128 | Found 9 cell(s): vol=474.1–1389.3 Å³
Phase 1 — rank 121/160: spg=104 | Found 9 cell(s): vol=474.1–1389.3 Å³
Phase 1 — rank 122/160: spg=138 | Found 7 cell(s): vol=555.7–1188.2 Å³
Phase 1 — rank 123/160: spg=133 | Found 7 cell(s): vol=555.7–1188.2 Å³
Phase 1 — rank 124/160: spg=130 | Found 7 cell(s): vol=555.7–1188.2 Å³
Phase 1 — rank 125/160: spg=94 | Found 13 cell(s): vol=277.8–1389.3 Å³
Phase 1 — rank 126/160: spg=124 | Found 10 cell(s): vol=277.8–1389.3 Å³
Phase 1 — rank 127/160: spg=103 | Found 10 cell(s): vol=277.8–1389.3 Å³
Phase 1 — rank 128/160: spg=96 | Found 10 cell(s): vol=277.8–1389.3 Å³
Phase 1 — rank 129/160: spg=92 | Found 10 cell(s): vol=277.8–1389.3 Å³
Phase 1 — rank 130/160: spg=114 | Found 11 cell(s): vol=474.1–1389.3 Å³
Phase 1 — rank 131/160: spg=113 | Found 11 cell(s): vol=474.1–1389.3 Å³
Phase 1 — rank 132/160: spg=90 | Found 13 cell(s): vol=277.8–1389.3 Å³
Phase 1 — rank 133/160: spg=129 | Found 11 cell(s): vol=277.8–1188.2 Å³
Phase 1 — rank 134/160: spg=127 | Found 11 cell(s): vol=277.8–1389.3 Å³
Phase 1 — rank 135/160: spg=117 | Found 11 cell(s): vol=277.8–1389.3 Å³
Phase 1 — rank 136/160: spg=100 | Found 11 cell(s): vol=277.8–1389.3 Å³
Phase 1 — rank 137/160: spg=85 | Found 11 cell(s): vol=277.8–1188.2 Å³
Phase 1 — rank 138/160: spg=125 | Found 9 cell(s): vol=277.8–1188.2 Å³
Phase 1 — rank 139/160: spg=59 | Found 82 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 140/160: spg=58 | Found 82 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 141/160: spg=48 | Found 82 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 142/160: spg=47 | Found 82 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 143/160: spg=34 | Found 82 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 144/160: spg=31 | Found 82 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 145/160: spg=25 | Found 43 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 146/160: spg=19 | Found 16 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 147/160: spg=18 | Found 43 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 148/160: spg=17 | Found 43 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 149/160: spg=16 | Found 16 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 150/160: spg=52 | Found 74 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 151/160: spg=62 | Found 72 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 152/160: spg=53 | Found 72 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 153/160: spg=33 | Found 72 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 154/160: spg=30 | Found 72 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 155/160: spg=26 | Found 40 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 156/160: spg=51 | Found 72 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 157/160: spg=28 | Found 72 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 158/160: spg=60 | Found 74 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 159/160: spg=56 | Found 74 cell(s): vol=236.6–1187.1 Å³
Phase 1 — rank 160/160: spg=50 | Found 71 cell(s): vol=236.6–1187.1 Å³
Phase 2: ranked 9 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 277.8–833.4 Å³ | Total candidates: 10
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   833.4       0.0000   29        3        0.013       11.625     7.121
2     2     229   555.6       0.0002   16        1        0.013        8.221
3     1     119   555.7       0.0001   48        3        0.020        8.220     8.223
4     1     107   555.7       0.0001   80        3        0.026        8.220     8.223
5     1     99    277.8       0.0001   52        18       0.032        8.222     4.110
6     1     119   594.0       0.0001   45        8        0.042       11.626     4.395
7     1     107   594.0       0.0001   61        8        0.049       11.626     4.395
8     1     99    277.8       0.0001   104       23       0.051        5.814     8.220
9     1     99    416.8       0.0001   156       17       0.091        5.814    12.331


[Pair 1/9] vol=833.4 Å³, spg=166, dims=  11.625     7.121: 1 WP choices.
WP #1: spg=166, count=1, dof=3, n_wps=5, wyckoff=[['18h'], ['18g', '3a'], ['9d', '3b']]
ID  1-1: * 51   5  166 R-3m          10.80 18h 18g 3a 9d 3b ,  vol=833.4 Å³ 0.987, -9.424, 0.003, 0.481  3.076,  0.999,  0.016, 0.3, 12.6s [best-energy-ok]
ID  2-3: * 51   5  166 R-3m          10.80 18h 18g 3a 9d 3b ,  vol=833.4 Å³ 0.987, -9.430, 0.005, 0.073  3.416,  0.999,  0.020, 0.1, 3.1s
ID  3-9: * 51   5  166 R-3m          10.80 18h 18g 3a 9d 3b ,  vol=833.4 Å³ 0.987, -9.426, 0.007, 0.226  3.096,  0.999,  0.016, 0.3, 3.9s
ID  4-25: * 51   5  166 R-3m          10.80 18h 18g 3a 9d 3b ,  vol=833.4 Å³ 0.987, -9.430, 0.005, 0.071  3.433,  0.999,  0.020, 0.1, 3.6s
Metrics: Wr=3.0756, R2=0.9990, Chi2=0.0160, score=0.2651, accepted=True, E=-9.4243, dE=0.0054

Final refinement results: Wr=3.0756, R2=0.9990, Chi2=0.0160
Best structure saved to 0510/cifs/Match_Si6Tc7U4_166.cif
Accepted solution: spg=166, Wr=3.0756, R2=0.9990, Chi2=0.0160, score=0.2651, E=-9.4243, dE=0.0054, 
Good fit found for spg=166, but skipping early stop because only 4 structures have been explored 

[Pair 2/9] vol=555.6 Å³, spg=229, dims=   8.221: 2 WP choices.
WP #1: spg=229, count=1, dof=1, n_wps=4, wyckoff=[['12d'], ['12e', '2a'], ['8c']]
ID  5-3: * 34   2  229 Im-3m         10.80 12d 12e 2a 8c ,  vol=555.6 Å³ 0.947, -9.084, 0.007, 0.096 19.417,  0.961,  0.637, -6.5, 2.1s
ID  6-4: * 34   2  229 Im-3m         10.80 12d 12e 2a 8c ,  vol=555.6 Å³ 0.947, -9.084, 0.007, 0.096 19.417,  0.961,  0.637, -6.5, 2.2s
ID  7-5: * 34   2  229 Im-3m         10.80 12d 12e 2a 8c ,  vol=555.6 Å³ 0.941, -9.084, 0.007, 0.098 19.401,  0.961,  0.636, -6.4, 2.2s
ID  8-8: * 34   2  229 Im-3m         10.80 12d 12e 2a 8c ,  vol=555.6 Å³ 0.941, -9.084, 0.007, 0.098 19.401,  0.961,  0.636, -6.4, 1.9s
WP #2: spg=229, count=87, dof=1, n_wps=4, wyckoff=[['12e'], ['12d', '2a'], ['8c']]
ID  9-3: * 34   2  229 Im-3m         10.80 12e 12d 2a 8c ,  vol=555.6 Å³ 0.987, -9.430, 0.005, 0.020  3.106,  0.999,  0.016, 0.3, 2.4s [best-energy-ok]
ID 10-4: * 34   2  229 Im-3m         10.80 12e 12d 2a 8c ,  vol=555.6 Å³ 0.987, -9.430, 0.005, 0.020  3.106,  0.999,  0.016, 0.3, 2.4s [best-energy-ok]
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Metrics: Wr=3.1063, R2=0.9990, Chi2=0.0163, score=0.2527, accepted=True, E=-9.4299, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.1063, R2=0.9990, Chi2=0.0163
Best structure saved to 0510/cifs/Match_Si6Tc7U4_229.cif
Accepted solution: spg=229, Wr=3.1063, R2=0.9990, Chi2=0.0163, score=0.2527, E=-9.4299, dE=0.0000, 
Good fit found early: spg=229, R2=0.9990, Chi2=0.0163, dE_global=0.0000. Stopping search after pair 2/9 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 6m 08.1s
  2) Structure inference: 3m 37.6s
  Total: 9m 45.7s
Best solution: spg=166, Wr=3.0756, R2=0.9990, Chi2=0.0160, score=0.2651, E=-9.4243, dE=0.0057, 
Return best result in spg=166.
Best inferred-SG score observed: 0.2651