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Si3V5_140

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaSi3V5
Crystal Systemtetragonal
Input SG140
Solved SG87
R20.9985
Chi20.0265
Rwp/Wr3.7741
Statusaccepted
Valid Structures10
Candidates30
Total Time20m 38.6s
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Search Details

Phase 1 SGs160
Phase 2 Pairs12
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 111/160: spg=129 | Found 5 cell(s): vol=418.8–1271.2 Å³
Phase 1 — rank 112/160: spg=85 | Found 5 cell(s): vol=418.8–1271.2 Å³
Phase 1 — rank 113/160: spg=47 | Found 181 cell(s): vol=187.6–1498.1 Å³
Phase 1 — rank 114/160: spg=25 | Found 96 cell(s): vol=187.6–1498.1 Å³
Phase 1 — rank 115/160: spg=16 | Found 36 cell(s): vol=187.6–1498.1 Å³
Phase 1 — rank 116/160: spg=17 | Found 83 cell(s): vol=187.6–1498.1 Å³
Phase 1 — rank 117/160: spg=18 | Found 72 cell(s): vol=187.9–1498.1 Å³
Phase 1 — rank 118/160: spg=59 | Found 104 cell(s): vol=187.9–1498.1 Å³
Phase 1 — rank 119/160: spg=31 | Found 104 cell(s): vol=187.9–1498.1 Å³
Phase 1 — rank 120/160: spg=51 | Found 108 cell(s): vol=187.6–1498.1 Å³
Phase 1 — rank 121/160: spg=28 | Found 108 cell(s): vol=187.6–1498.1 Å³
Phase 1 — rank 122/160: spg=26 | Found 79 cell(s): vol=187.6–1498.1 Å³
Phase 1 — rank 123/160: spg=53 | Found 80 cell(s): vol=417.0–1498.1 Å³
Phase 1 — rank 124/160: spg=30 | Found 80 cell(s): vol=417.0–1498.1 Å³
Phase 1 — rank 125/160: spg=55 | Found 80 cell(s): vol=187.9–1498.1 Å³
Phase 1 — rank 126/160: spg=32 | Found 80 cell(s): vol=187.9–1498.1 Å³
Phase 1 — rank 127/160: spg=50 | Found 70 cell(s): vol=417.0–1498.1 Å³
Phase 1 — rank 128/160: spg=38 | Found 43 cell(s): vol=419.0–1498.1 Å³
Phase 1 — rank 129/160: spg=19 | Found 22 cell(s): vol=187.9–1498.1 Å³
Phase 1 — rank 130/160: spg=58 | Found 75 cell(s): vol=417.0–1498.1 Å³
Phase 1 — rank 131/160: spg=34 | Found 75 cell(s): vol=417.0–1498.1 Å³
Phase 1 — rank 132/160: spg=48 | Found 70 cell(s): vol=419.0–1498.1 Å³
Phase 1 — rank 133/160: spg=62 | Found 74 cell(s): vol=187.9–1498.1 Å³
Phase 1 — rank 134/160: spg=49 | Found 71 cell(s): vol=209.2–1498.1 Å³
Phase 1 — rank 135/160: spg=33 | Found 74 cell(s): vol=187.9–1498.1 Å³
Phase 1 — rank 136/160: spg=27 | Found 39 cell(s): vol=209.2–1498.1 Å³
Phase 1 — rank 137/160: spg=57 | Found 74 cell(s): vol=187.9–1498.1 Å³
Phase 1 — rank 138/160: spg=29 | Found 74 cell(s): vol=187.9–1498.1 Å³
Phase 1 — rank 139/160: spg=52 | Found 63 cell(s): vol=419.0–1498.1 Å³
Phase 1 — rank 140/160: spg=56 | Found 60 cell(s): vol=419.0–1498.1 Å³
Phase 1 — rank 141/160: spg=60 | Found 59 cell(s): vol=419.0–1498.1 Å³
Phase 1 — rank 142/160: spg=54 | Found 62 cell(s): vol=417.0–1498.1 Å³
Phase 1 — rank 143/160: spg=61 | Found 63 cell(s): vol=600.1–1498.1 Å³
Phase 1 — rank 144/160: spg=39 | Found 33 cell(s): vol=600.1–1498.1 Å³
Phase 1 — rank 145/160: spg=40 | Found 25 cell(s): vol=486.9–1498.1 Å³
Phase 1 — rank 146/160: spg=65 | Found 38 cell(s): vol=486.9–1498.1 Å³
Phase 1 — rank 147/160: spg=35 | Found 38 cell(s): vol=486.9–1498.1 Å³
Phase 1 — rank 148/160: spg=21 | Found 18 cell(s): vol=486.9–1498.1 Å³
Phase 1 — rank 149/160: spg=41 | Found 21 cell(s): vol=600.1–1498.1 Å³
Phase 1 — rank 150/160: spg=20 | Found 18 cell(s): vol=486.9–1498.1 Å³
Phase 1 — rank 151/160: spg=67 | Found 29 cell(s): vol=600.1–1498.1 Å³
Phase 1 — rank 152/160: spg=63 | Found 20 cell(s): vol=486.9–1498.1 Å³
Phase 1 — rank 153/160: spg=36 | Found 20 cell(s): vol=486.9–1498.1 Å³
Phase 1 — rank 154/160: spg=64 | Found 16 cell(s): vol=600.1–1498.1 Å³
Phase 1 — rank 155/160: spg=66 | Found 11 cell(s): vol=834.0–1498.1 Å³
Phase 1 — rank 156/160: spg=37 | Found 11 cell(s): vol=834.0–1498.1 Å³
Phase 1 — rank 157/160: spg=68 | Found 10 cell(s): vol=834.0–1498.1 Å³
Phase 1 — rank 158/160: spg=69 | Found 9 cell(s): vol=837.7–1498.1 Å³
Phase 1 — rank 159/160: spg=42 | Found 9 cell(s): vol=837.7–1498.1 Å³
Phase 1 — rank 160/160: spg=22 | Found 2 cell(s): vol=837.7–1498.1 Å³
Phase 2: ranked 12 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 187.9–419.0 Å³ | Total candidates: 30
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     87    418.8       0.0004   58        6        0.038        9.413     4.726
2     4     140   418.8       0.0004   103       3        0.038        9.413     4.726
3     1     82    418.8       0.0004   70        6        0.041        9.413     4.726
4     2     130   418.8       0.0004   74        6        0.042        9.413     4.726
5     1     118   418.8       0.0004   61        19       0.065        9.413     4.726
6     1     85    418.8       0.0004   82        19       0.075        9.413     4.726
7     4     62    419.0       0.0004   379       11       0.128        4.726     9.412     9.419
8     4     62    419.0       0.0004   474       11       0.143        9.412     4.726     9.419
9     2     55    187.9       0.1132   78        13       0.406        4.726     9.379     4.239
10    2     55    187.9       0.1132   78        13       0.406        9.379     4.726     4.239
11    4     62    417.0       0.0398   687       13       1.181        9.420     2.354    18.807
12    4     62    417.0       0.0414   687       14       1.243       18.807     2.354     9.420


[Pair 1/12] vol=418.8 Å³, spg=87, dims=   9.413     4.726: 1 WP choices.
WP #1: spg=87, count=2, dof=7, n_wps=5, wyckoff=[['8h', '4e'], ['8h', '8h', '4d']]
ID  1-15: * 32   9   87 I4/m           5.38 8h 4e 8h 8h 4d ,  vol=418.8 Å³ 0.950, -8.014, 0.061, 0.047  7.369,  0.994,  0.101, -1.5, 43.9s [best-energy-ok]
ID  2-19: * 32   9   87 I4/m           5.38 8h 4e 8h 8h 4d ,  vol=418.8 Å³ 0.975, -8.302, 0.002, 0.085  3.799,  0.998,  0.027, -0.0, 4.9s [best-energy-ok]
ID  3-25: * 32   9   87 I4/m           5.38 8h 4e 8h 8h 4d ,  vol=418.8 Å³ 0.974, -8.302, 0.003, 0.098  3.802,  0.998,  0.027, -0.0, 4.3s
ID  4-29: * 32   9   87 I4/m           5.38 8h 4e 8h 8h 4d ,  vol=418.8 Å³ 0.975, -8.303, 0.002, 0.075  3.806,  0.998,  0.027, -0.0, 5.1s
ID  5-37: * 32   9   87 I4/m           5.38 8h 4e 8h 8h 4d ,  vol=418.8 Å³ 0.975, -8.302, 0.002, 0.085  3.774,  0.998,  0.027, -0.0, 6.2s [best-energy-ok]
ID  6-40: * 32   9   87 I4/m           5.38 8h 4e 8h 8h 4d ,  vol=418.8 Å³ 0.949, -8.014, 0.059, 0.051  7.986,  0.993,  0.119, -1.7, 18.8s
ID  7-49: * 32   9   87 I4/m           5.38 8h 4e 8h 8h 4d ,  vol=418.8 Å³ 0.952, -8.014, 0.059, 0.093  7.869,  0.993,  0.115, -1.7, 24.2s
Metrics: Wr=3.7741, R2=0.9985, Chi2=0.0265, score=-0.0172, accepted=True, E=-8.3024, dE=0.0002

Final refinement results: Wr=3.7741, R2=0.9985, Chi2=0.0265
Best structure saved to 0510/cifs/Match_Si3V5_87.cif
Accepted solution: spg=87, Wr=3.7741, R2=0.9985, Chi2=0.0265, score=-0.0172, E=-8.3024, dE=0.0002, 
Good fit found for spg=87, but skipping early stop because only 7 structures have been explored 

[Pair 2/12] vol=418.8 Å³, spg=140, dims=   9.413     4.726: 4 WP choices.
WP #1: spg=140, count=1, dof=3, n_wps=4, wyckoff=[['8h', '4c'], ['16k', '4b']]
ID  8-1: * 32   5  140 I4/mcm         5.38 8h 4c 16k 4b ,  vol=418.8 Å³ 0.948, -8.129, 0.043, 0.236 18.919,  0.962,  0.667, -6.3, 25.7s
ID  9-3: * 32   5  140 I4/mcm         5.38 8h 4c 16k 4b ,  vol=418.8 Å³ 0.952, -8.130, 0.042, 0.059 18.238,  0.965,  0.620, -6.0, 15.5s
ID 10-4: * 32   5  140 I4/mcm         5.38 8h 4c 16k 4b ,  vol=418.8 Å³ 0.949, -8.130, 0.042, 0.064 18.323,  0.965,  0.626, -6.0, 20.2s
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: 13m 51.1s
  2) Structure inference: 6m 47.5s
  Total: 20m 38.6s
Best solution: spg=87, Wr=3.7741, R2=0.9985, Chi2=0.0265, score=-0.0172, E=-8.3024, dE=0.0002, 
Return best result in spg=87.
Best inferred-SG score observed: -0.0172