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Ho3Rh9Si2Sn3_189

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaHo3Rh9Si2Sn3
Crystal Systemhexagonal
Input SG189
Solved SG189
R20.9987
Chi20.014
Rwp/Wr3.517
Statusaccepted
Valid Structures15
Candidates14
Total Time17m 04.6s
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Search Details

Phase 1 SGs160
Phase 2 Pairs8
Refined Structures8
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 110/160: spg=96 | Found 2 cell(s): vol=877.5–1494.3 Å³
Phase 1 — rank 111/160: spg=92 | Found 2 cell(s): vol=877.5–1494.3 Å³
Phase 1 — rank 112/160: spg=129 | Found 3 cell(s): vol=877.5–1494.3 Å³
Phase 1 — rank 113/160: spg=85 | Found 3 cell(s): vol=877.5–1494.3 Å³
Phase 1 — rank 114/160: spg=94 | Found 2 cell(s): vol=877.5–1494.3 Å³
Phase 1 — rank 115/160: spg=90 | Found 3 cell(s): vol=877.5–1494.3 Å³
Phase 1 — rank 116/160: spg=47 | Found 195 cell(s): vol=146.4–1493.2 Å³
Phase 1 — rank 117/160: spg=25 | Found 98 cell(s): vol=146.4–1493.2 Å³
Phase 1 — rank 118/160: spg=16 | Found 33 cell(s): vol=146.4–1493.2 Å³
Phase 1 — rank 119/160: spg=17 | Found 81 cell(s): vol=146.4–1493.2 Å³
Phase 1 — rank 120/160: spg=18 | Found 64 cell(s): vol=146.4–1493.2 Å³
Phase 1 — rank 121/160: spg=59 | Found 115 cell(s): vol=146.4–1493.2 Å³
Phase 1 — rank 122/160: spg=31 | Found 115 cell(s): vol=146.4–1493.2 Å³
Phase 1 — rank 123/160: spg=51 | Found 96 cell(s): vol=249.2–1483.6 Å³
Phase 1 — rank 124/160: spg=28 | Found 96 cell(s): vol=249.2–1483.6 Å³
Phase 1 — rank 125/160: spg=26 | Found 68 cell(s): vol=249.2–1483.6 Å³
Phase 1 — rank 126/160: spg=53 | Found 82 cell(s): vol=249.2–1489.5 Å³
Phase 1 — rank 127/160: spg=30 | Found 82 cell(s): vol=249.2–1489.5 Å³
Phase 1 — rank 128/160: spg=50 | Found 69 cell(s): vol=249.1–1493.2 Å³
Phase 1 — rank 129/160: spg=55 | Found 76 cell(s): vol=249.1–1489.5 Å³
Phase 1 — rank 130/160: spg=32 | Found 76 cell(s): vol=249.1–1489.5 Å³
Phase 1 — rank 131/160: spg=38 | Found 50 cell(s): vol=249.1–1493.2 Å³
Phase 1 — rank 132/160: spg=65 | Found 44 cell(s): vol=249.1–1493.2 Å³
Phase 1 — rank 133/160: spg=35 | Found 44 cell(s): vol=249.1–1493.2 Å³
Phase 1 — rank 134/160: spg=21 | Found 20 cell(s): vol=249.1–1493.2 Å³
Phase 1 — rank 135/160: spg=72 | Found 23 cell(s): vol=498.2–1493.2 Å³
Phase 1 — rank 136/160: spg=45 | Found 23 cell(s): vol=498.2–1493.2 Å³
Phase 1 — rank 137/160: spg=41 | Found 12 cell(s): vol=585.5–1489.5 Å³
Phase 1 — rank 138/160: spg=66 | Found 18 cell(s): vol=498.2–1493.2 Å³
Phase 1 — rank 139/160: spg=37 | Found 18 cell(s): vol=498.2–1493.2 Å³
Phase 1 — rank 140/160: spg=64 | Found 12 cell(s): vol=585.6–1489.5 Å³
Phase 1 — rank 141/160: spg=68 | Found 10 cell(s): vol=585.6–1489.5 Å³
Phase 1 — rank 142/160: spg=40 | Found 23 cell(s): vol=498.2–1493.2 Å³
Phase 1 — rank 143/160: spg=56 | Found 43 cell(s): vol=292.7–1493.2 Å³
Phase 1 — rank 144/160: spg=39 | Found 30 cell(s): vol=585.5–1489.5 Å³
Phase 1 — rank 145/160: spg=63 | Found 20 cell(s): vol=498.2–1493.2 Å³
Phase 1 — rank 146/160: spg=36 | Found 20 cell(s): vol=498.2–1493.2 Å³
Phase 1 — rank 147/160: spg=74 | Found 35 cell(s): vol=498.2–1493.2 Å³
Phase 1 — rank 148/160: spg=46 | Found 35 cell(s): vol=498.2–1493.2 Å³
Phase 1 — rank 149/160: spg=67 | Found 28 cell(s): vol=585.5–1489.5 Å³
Phase 1 — rank 150/160: spg=19 | Found 17 cell(s): vol=292.7–1493.2 Å³
Phase 1 — rank 151/160: spg=58 | Found 79 cell(s): vol=498.2–1493.2 Å³
Phase 1 — rank 152/160: spg=34 | Found 79 cell(s): vol=498.2–1493.2 Å³
Phase 1 — rank 153/160: spg=62 | Found 63 cell(s): vol=292.7–1493.2 Å³
Phase 1 — rank 154/160: spg=33 | Found 63 cell(s): vol=292.7–1493.2 Å³
Phase 1 — rank 155/160: spg=52 | Found 56 cell(s): vol=498.2–1493.2 Å³
Phase 1 — rank 156/160: spg=48 | Found 69 cell(s): vol=498.2–1493.2 Å³
Phase 1 — rank 157/160: spg=20 | Found 14 cell(s): vol=585.5–1493.2 Å³
Phase 1 — rank 158/160: spg=71 | Found 51 cell(s): vol=498.2–1493.2 Å³
Phase 1 — rank 159/160: spg=44 | Found 51 cell(s): vol=498.2–1493.2 Å³
Phase 1 — rank 160/160: spg=24 | Found 9 cell(s): vol=498.2–1493.2 Å³
Phase 2: ranked 8 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 292.7–585.5 Å³ | Total candidates: 14
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   292.7       0.0002   45        5        0.016        9.821     3.504
2     1     176   585.4       0.0002   86        20       0.058        9.821     7.009
3     2     38    585.5       0.0001   356       7        0.060        3.504    17.009     9.823
4     2     38    585.5       0.0001   436       7        0.066        3.504     9.823    17.009
5     2     38    585.5       0.0002   318       16       0.114        4.910    17.012     7.009
6     2     38    585.5       0.0003   246       16       0.117        8.506     9.820     7.010
7     2     38    585.5       0.0003   266       16       0.121        8.506     7.010     9.820
8     2     38    585.5       0.0002   418       16       0.130        4.910     7.009    17.012


[Pair 1/8] vol=292.7 Å³, spg=189, dims=   9.821     3.504: 1 WP choices.
WP #1: spg=189, count=1, dof=5, n_wps=5, wyckoff=[['3g'], ['6j', '3f'], ['2d'], ['3g']]
ID  1-3: * 17   7  189 P-62m         10.40 3g 6j 3f 2d 3g ,  vol=292.7 Å³ 0.633, -6.623, 0.090, 0.094
ID  2-4: * 17   7  189 P-62m         10.40 3g 6j 3f 2d 3g ,  vol=292.7 Å³ 0.990, -6.904, 0.006, 0.095  3.517,  0.999,  0.014, 0.1, 9.6s [best-energy-ok]
ID  3-6: * 17   7  189 P-62m         10.40 3g 6j 3f 2d 3g ,  vol=292.7 Å³ 0.683, -6.622, 0.085, 0.091
ID  4-13: * 17   7  189 P-62m         10.40 3g 6j 3f 2d 3g ,  vol=292.7 Å³ 0.990, -6.904, 0.006, 0.094  3.580,  0.999,  0.015, 0.1, 2.7s
ID  5-14: * 17   7  189 P-62m         10.40 3g 6j 3f 2d 3g ,  vol=292.7 Å³ 0.990, -6.904, 0.005, 0.081  3.605,  0.999,  0.015, 0.1, 2.4s
ID  6-15: * 17   7  189 P-62m         10.40 3g 6j 3f 2d 3g ,  vol=292.7 Å³ 0.737, -6.118, 0.183, 0.092
  Refinement failed; continuing search without refined metrics.
ID  7-22: * 17   7  189 P-62m         10.40 3g 6j 3f 2d 3g ,  vol=292.7 Å³ 0.813, -6.184, 0.202, 0.090 [refine-failed]
ID  8-24: * 17   7  189 P-62m         10.40 3g 6j 3f 2d 3g ,  vol=292.7 Å³ 0.990, -6.904, 0.005, 0.087  3.576,  0.999,  0.015, 0.1, 10.1s
ID  9-29: * 17   7  189 P-62m         10.40 3g 6j 3f 2d 3g ,  vol=292.7 Å³ 0.991, -6.905, 0.005, 0.094  3.595,  0.999,  0.015, 0.1, 2.8s
ID 10-30: * 17   7  189 P-62m         10.40 3g 6j 3f 2d 3g ,  vol=292.7 Å³ 0.948, -6.554, 0.040, 0.114  5.041,  0.997,  0.029, -0.5, 2.9s
ID 11-32: * 17   7  189 P-62m         10.40 3g 6j 3f 2d 3g ,  vol=292.7 Å³ 0.990, -6.904, 0.006, 0.093  3.558,  0.999,  0.014, 0.1, 2.6s
ID 12-37: * 17   7  189 P-62m         10.40 3g 6j 3f 2d 3g ,  vol=292.7 Å³ 0.611, -6.122, 0.193, 0.079
  Refinement failed; continuing search without refined metrics.
ID 13-38: * 17   7  189 P-62m         10.40 3g 6j 3f 2d 3g ,  vol=292.7 Å³ 0.820, -6.184, 0.202, 0.072 [refine-failed]
ID 14-39: * 17   7  189 P-62m         10.40 3g 6j 3f 2d 3g ,  vol=292.7 Å³ 0.814, -6.185, 0.202, 0.055 50.405,  0.740,  2.886, -19.6, 23.6s
ID 15-40: * 17   7  189 P-62m         10.40 3g 6j 3f 2d 3g ,  vol=292.7 Å³ 0.640, -6.623, 0.090, 0.058
Metrics: Wr=3.5170, R2=0.9987, Chi2=0.0140, score=0.0885, accepted=True, E=-6.9041, dE=0.0004
Early stop: excellent solution found.

Final refinement results: Wr=3.5170, R2=0.9987, Chi2=0.0140
Best structure saved to 0510/cifs/Match_Ho3Rh9Si2Sn3_189.cif
Accepted solution: spg=189, Wr=3.5170, R2=0.9987, Chi2=0.0140, score=0.0885, E=-6.9041, dE=0.0004, 
Good fit found early: spg=189, R2=0.9987, Chi2=0.0140, dE_global=0.0004. Stopping search after pair 1/8 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 11m 34.5s
  2) Structure inference: 5m 30.2s
  Total: 17m 04.6s
Best solution: spg=189, Wr=3.5170, R2=0.9987, Chi2=0.0140, score=0.0885, E=-6.9041, dE=0.0004, 
Return best result in spg=189.
Best inferred-SG score observed: 0.0885