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In2Rh3S2_166

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaIn2Rh3S2
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9979
Chi20.0481
Rwp/Wr4.489
Statusaccepted
Valid Structures10
Candidates6
Total Time4m 29.6s
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Search Details

Phase 1 SGs74
Phase 2 Pairs3
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 16/74: spg=172 | Found 4 cell(s): vol=386.0–1367.7 Å³
Phase 1 — rank 17/74: spg=171 | Found 4 cell(s): vol=386.0–1367.7 Å³
Phase 1 — rank 18/74: spg=168 | Found 4 cell(s): vol=386.0–1367.7 Å³
Phase 1 — rank 19/74: spg=194 | Found 2 cell(s): vol=772.7–1367.7 Å³
Phase 1 — rank 20/74: spg=186 | Found 2 cell(s): vol=772.7–1367.7 Å³
Phase 1 — rank 21/74: spg=182 | Found 2 cell(s): vol=772.7–1367.7 Å³
Phase 1 — rank 22/74: spg=179 | Found 2 cell(s): vol=772.7–1367.7 Å³
Phase 1 — rank 23/74: spg=178 | Found 2 cell(s): vol=772.7–1367.7 Å³
Phase 1 — rank 24/74: spg=176 | Found 2 cell(s): vol=772.7–1367.7 Å³
Phase 1 — rank 25/74: spg=173 | Found 2 cell(s): vol=772.7–1367.7 Å³
Phase 1 — rank 26/74: spg=170 | Found 2 cell(s): vol=772.7–1367.7 Å³
Phase 1 — rank 27/74: spg=169 | Found 2 cell(s): vol=772.7–1367.7 Å³
Phase 1 — rank 28/74: spg=167 | Found 2 cell(s): vol=386.0–772.7 Å³
Phase 1 — rank 29/74: spg=166 | Found 2 cell(s): vol=386.0–772.7 Å³
Phase 1 — rank 30/74: spg=161 | Found 2 cell(s): vol=386.0–772.7 Å³
Phase 1 — rank 31/74: spg=160 | Found 2 cell(s): vol=386.0–772.7 Å³
Phase 1 — rank 32/74: spg=155 | Found 2 cell(s): vol=386.0–772.7 Å³
Phase 1 — rank 33/74: spg=148 | Found 2 cell(s): vol=386.0–772.7 Å³
Phase 1 — rank 34/74: spg=146 | Found 2 cell(s): vol=386.0–772.7 Å³
Phase 1 — rank 35/74: spg=165 | Found 2 cell(s): vol=772.7–1367.7 Å³
Phase 1 — rank 36/74: spg=158 | Found 2 cell(s): vol=772.7–1367.7 Å³
Phase 1 — rank 37/74: spg=164 | Found 4 cell(s): vol=386.0–1367.7 Å³
Phase 1 — rank 38/74: spg=163 | Found 4 cell(s): vol=386.0–1367.7 Å³
Phase 1 — rank 39/74: spg=162 | Found 4 cell(s): vol=386.0–1367.7 Å³
Phase 1 — rank 40/74: spg=159 | Found 4 cell(s): vol=386.0–1367.7 Å³
Phase 1 — rank 41/74: spg=157 | Found 4 cell(s): vol=386.0–1367.7 Å³
Phase 1 — rank 42/74: spg=156 | Found 4 cell(s): vol=386.0–1367.7 Å³
Phase 1 — rank 43/74: spg=154 | Found 4 cell(s): vol=386.0–1367.7 Å³
Phase 1 — rank 44/74: spg=153 | Found 4 cell(s): vol=386.0–1367.7 Å³
Phase 1 — rank 45/74: spg=152 | Found 4 cell(s): vol=386.0–1367.7 Å³
Phase 1 — rank 46/74: spg=151 | Found 4 cell(s): vol=386.0–1367.7 Å³
Phase 1 — rank 47/74: spg=150 | Found 4 cell(s): vol=386.0–1367.7 Å³
Phase 1 — rank 48/74: spg=149 | Found 4 cell(s): vol=386.0–1367.7 Å³
Phase 1 — rank 49/74: spg=147 | Found 4 cell(s): vol=386.0–1367.7 Å³
Phase 1 — rank 50/74: spg=145 | Found 4 cell(s): vol=386.0–1367.7 Å³
Phase 1 — rank 51/74: spg=144 | Found 4 cell(s): vol=386.0–1367.7 Å³
Phase 1 — rank 52/74: spg=143 | Found 4 cell(s): vol=386.0–1367.7 Å³
Phase 1 — rank 53/74: spg=86 | Found 1 cell(s): vol=1495.3 Å³
Phase 1 — rank 54/74: spg=129 | Found 1 cell(s): vol=1495.3 Å³
Phase 1 — rank 55/74: spg=85 | Found 1 cell(s): vol=1495.3 Å³
Phase 1 — rank 56/74: spg=123 | Found 2 cell(s): vol=1326.2–1495.3 Å³
Phase 1 — rank 57/74: spg=115 | Found 2 cell(s): vol=1326.2–1495.3 Å³
Phase 1 — rank 58/74: spg=111 | Found 2 cell(s): vol=1326.2–1495.3 Å³
Phase 1 — rank 59/74: spg=99 | Found 2 cell(s): vol=1326.2–1495.3 Å³
Phase 1 — rank 60/74: spg=95 | Found 2 cell(s): vol=1326.2–1495.3 Å³
Phase 1 — rank 61/74: spg=93 | Found 2 cell(s): vol=1326.2–1495.3 Å³
Phase 1 — rank 62/74: spg=91 | Found 2 cell(s): vol=1326.2–1495.3 Å³
Phase 1 — rank 63/74: spg=89 | Found 2 cell(s): vol=1326.2–1495.3 Å³
Phase 1 — rank 64/74: spg=84 | Found 2 cell(s): vol=1326.2–1495.3 Å³
Phase 1 — rank 65/74: spg=83 | Found 2 cell(s): vol=1326.2–1495.3 Å³
Phase 1 — rank 66/74: spg=81 | Found 2 cell(s): vol=1326.2–1495.3 Å³
Phase 1 — rank 67/74: spg=78 | Found 2 cell(s): vol=1326.2–1495.3 Å³
Phase 1 — rank 68/74: spg=77 | Found 2 cell(s): vol=1326.2–1495.3 Å³
Phase 1 — rank 69/74: spg=76 | Found 2 cell(s): vol=1326.2–1495.3 Å³
Phase 1 — rank 70/74: spg=75 | Found 2 cell(s): vol=1326.2–1495.3 Å³
Phase 1 — rank 71/74: spg=96 | Found 1 cell(s): vol=1495.3 Å³
Phase 1 — rank 72/74: spg=94 | Found 1 cell(s): vol=1495.3 Å³
Phase 1 — rank 73/74: spg=92 | Found 1 cell(s): vol=1495.3 Å³
Phase 1 — rank 74/74: spg=90 | Found 1 cell(s): vol=1495.3 Å³
Phase 2: ranked 3 (cell, SPG) pair(s) from 74 seed SPG candidates. Volume range: 386.0–772.7 Å³ | Total candidates: 6
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     3     166   386.0       0.0002   65        0        0.016        5.701    13.712
2     1     160   386.0       0.0002   91        0        0.019        5.701    13.712
3     2     166   772.7       0.0013   324       3        0.223        5.701    27.449


[Pair 1/3] vol=386.0 Å³, spg=166, dims=   5.701    13.712: 3 WP choices.
WP #1: spg=166, count=1, dof=3, n_wps=4, wyckoff=[['6c'], ['6c', '3b'], ['6c']]
ID  1-75: * 21   5  166 R-3m           7.78 6c 6c 3b 6c ,  vol=386.0 Å³ 0.391, -2.594, 0.277, 0.078
ID  2-84: * 21   5  166 R-3m           7.78 6c 6c 3b 6c ,  vol=386.0 Å³ 0.391, -2.594, 0.277, 0.077
ID  3-100: * 21   5  166 R-3m           7.78 6c 6c 3b 6c ,  vol=386.0 Å³ 0.391, -2.594, 0.277, 0.077
WP #2: spg=166, count=2, dof=1, n_wps=4, wyckoff=[['3b', '3a'], ['9d'], ['6c']]
ID  4-3: * 21   3  166 R-3m           7.78 3b 3a 9d 6c ,  vol=386.0 Å³ 0.990, -5.627, 0.001, 0.037  4.489,  0.998,  0.048, -0.3, 9.5s [best-energy-ok]
ID  5-4: * 21   3  166 R-3m           7.78 3b 3a 9d 6c ,  vol=386.0 Å³ 0.990, -5.627, 0.001, 0.037  4.489,  0.998,  0.048, -0.3, 2.9s
ID  6-11: * 21   3  166 R-3m           7.78 3b 3a 9d 6c ,  vol=386.0 Å³ 0.990, -5.627, 0.003, 0.086  4.846,  0.998,  0.056, -0.5, 3.1s
ID  7-12: * 21   3  166 R-3m           7.78 3b 3a 9d 6c ,  vol=386.0 Å³ 0.990, -5.627, 0.003, 0.086  4.846,  0.998,  0.056, -0.5, 2.9s
Metrics: Wr=4.4890, R2=0.9979, Chi2=0.0481, score=-0.3084, accepted=True, E=-5.6268, dE=0.0000

Final refinement results: Wr=4.4890, R2=0.9979, Chi2=0.0481
Best structure saved to 0510/cifs/Match_In2Rh3S2_166.cif
Accepted solution: spg=166, Wr=4.4890, R2=0.9979, Chi2=0.0481, score=-0.3084, E=-5.6268, dE=0.0000, 
Good fit found for spg=166, but skipping early stop because only 7 structures have been explored 
WP #3: spg=166, count=2, dof=1, n_wps=4, wyckoff=[['6c'], ['9d'], ['3b', '3a']]
ID  8-5: * 21   3  166 R-3m           7.78 6c 9d 3b 3a ,  vol=386.0 Å³ 0.708, -5.089, 0.036, 0.065
ID  9-8: * 21   3  166 R-3m           7.78 6c 9d 3b 3a ,  vol=386.0 Å³ 0.708, -5.089, 0.036, 0.065
ID 10-11: * 21   3  166 R-3m           7.78 6c 9d 3b 3a ,  vol=386.0 Å³ 0.708, -5.089, 0.036, 0.061
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Accepted solution: spg=166, Wr=4.4890, R2=0.9979, Chi2=0.0481, score=-0.3084, E=-5.6268, dE=0.0000, 
Good fit found early: spg=166, R2=0.9979, Chi2=0.0481, dE_global=0.0000. Stopping search after pair 1/3 and 3 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 1m 49.8s
  2) Structure inference: 2m 39.8s
  Total: 4m 29.6s
Best solution: spg=166, Wr=4.4890, R2=0.9979, Chi2=0.0481, score=-0.3084, E=-5.6268, dE=0.0000, 
Return best result in spg=166.
Best inferred-SG score observed: -0.3084