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In2Ni3S2_166

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaIn2Ni3S2
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9989
Chi20.034
Rwp/Wr3.3029
Statusaccepted
Valid Structures11
Candidates7
Total Time4m 52.0s
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Search Details

Phase 1 SGs88
Phase 2 Pairs4
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 29/88: spg=166 | Found 3 cell(s): vol=347.9–1391.6 Å³
Phase 1 — rank 30/88: spg=161 | Found 3 cell(s): vol=347.9–1391.6 Å³
Phase 1 — rank 31/88: spg=160 | Found 3 cell(s): vol=347.9–1391.6 Å³
Phase 1 — rank 32/88: spg=155 | Found 3 cell(s): vol=347.9–1391.6 Å³
Phase 1 — rank 33/88: spg=148 | Found 3 cell(s): vol=347.9–1391.6 Å³
Phase 1 — rank 34/88: spg=146 | Found 3 cell(s): vol=347.9–1391.6 Å³
Phase 1 — rank 35/88: spg=164 | Found 5 cell(s): vol=347.9–1496.2 Å³
Phase 1 — rank 36/88: spg=163 | Found 5 cell(s): vol=347.9–1496.2 Å³
Phase 1 — rank 37/88: spg=162 | Found 5 cell(s): vol=347.9–1496.2 Å³
Phase 1 — rank 38/88: spg=159 | Found 5 cell(s): vol=347.9–1496.2 Å³
Phase 1 — rank 39/88: spg=157 | Found 5 cell(s): vol=347.9–1496.2 Å³
Phase 1 — rank 40/88: spg=156 | Found 5 cell(s): vol=347.9–1496.2 Å³
Phase 1 — rank 41/88: spg=154 | Found 5 cell(s): vol=347.9–1496.2 Å³
Phase 1 — rank 42/88: spg=153 | Found 5 cell(s): vol=347.9–1496.2 Å³
Phase 1 — rank 43/88: spg=152 | Found 5 cell(s): vol=347.9–1496.2 Å³
Phase 1 — rank 44/88: spg=151 | Found 5 cell(s): vol=347.9–1496.2 Å³
Phase 1 — rank 45/88: spg=150 | Found 5 cell(s): vol=347.9–1496.2 Å³
Phase 1 — rank 46/88: spg=149 | Found 5 cell(s): vol=347.9–1496.2 Å³
Phase 1 — rank 47/88: spg=147 | Found 5 cell(s): vol=347.9–1496.2 Å³
Phase 1 — rank 48/88: spg=145 | Found 5 cell(s): vol=347.9–1496.2 Å³
Phase 1 — rank 49/88: spg=144 | Found 5 cell(s): vol=347.9–1496.2 Å³
Phase 1 — rank 50/88: spg=143 | Found 5 cell(s): vol=347.9–1496.2 Å³
Phase 1 — rank 51/88: spg=165 | Found 2 cell(s): vol=695.8–1496.2 Å³
Phase 1 — rank 52/88: spg=158 | Found 2 cell(s): vol=695.8–1496.2 Å³
Phase 1 — rank 53/88: spg=124 | Found 1 cell(s): vol=1497.2 Å³
Phase 1 — rank 54/88: spg=103 | Found 1 cell(s): vol=1497.2 Å³
Phase 1 — rank 55/88: spg=114 | Found 1 cell(s): vol=1497.2 Å³
Phase 1 — rank 56/88: spg=113 | Found 1 cell(s): vol=1497.2 Å³
Phase 1 — rank 57/88: spg=134 | Found 1 cell(s): vol=973.5 Å³
Phase 1 — rank 58/88: spg=136 | Found 1 cell(s): vol=973.5 Å³
Phase 1 — rank 59/88: spg=118 | Found 1 cell(s): vol=973.5 Å³
Phase 1 — rank 60/88: spg=102 | Found 1 cell(s): vol=973.5 Å³
Phase 1 — rank 61/88: spg=132 | Found 2 cell(s): vol=929.3–1497.2 Å³
Phase 1 — rank 62/88: spg=116 | Found 2 cell(s): vol=929.3–1497.2 Å³
Phase 1 — rank 63/88: spg=101 | Found 2 cell(s): vol=929.3–1497.2 Å³
Phase 1 — rank 64/88: spg=131 | Found 2 cell(s): vol=870.2–1497.2 Å³
Phase 1 — rank 65/88: spg=112 | Found 2 cell(s): vol=870.2–1497.2 Å³
Phase 1 — rank 66/88: spg=105 | Found 2 cell(s): vol=870.2–1497.2 Å³
Phase 1 — rank 67/88: spg=94 | Found 2 cell(s): vol=973.5–1497.2 Å³
Phase 1 — rank 68/88: spg=96 | Found 1 cell(s): vol=1497.2 Å³
Phase 1 — rank 69/88: spg=92 | Found 1 cell(s): vol=1497.2 Å³
Phase 1 — rank 70/88: spg=86 | Found 1 cell(s): vol=973.5 Å³
Phase 1 — rank 71/88: spg=90 | Found 3 cell(s): vol=973.5–1497.2 Å³
Phase 1 — rank 72/88: spg=123 | Found 5 cell(s): vol=870.2–1497.2 Å³
Phase 1 — rank 73/88: spg=115 | Found 5 cell(s): vol=870.2–1497.2 Å³
Phase 1 — rank 74/88: spg=111 | Found 5 cell(s): vol=870.2–1497.2 Å³
Phase 1 — rank 75/88: spg=99 | Found 5 cell(s): vol=870.2–1497.2 Å³
Phase 1 — rank 76/88: spg=89 | Found 5 cell(s): vol=870.2–1497.2 Å³
Phase 1 — rank 77/88: spg=83 | Found 5 cell(s): vol=870.2–1497.2 Å³
Phase 1 — rank 78/88: spg=81 | Found 5 cell(s): vol=870.2–1497.2 Å³
Phase 1 — rank 79/88: spg=75 | Found 5 cell(s): vol=870.2–1497.2 Å³
Phase 1 — rank 80/88: spg=93 | Found 4 cell(s): vol=870.2–1497.2 Å³
Phase 1 — rank 81/88: spg=84 | Found 4 cell(s): vol=870.2–1497.2 Å³
Phase 1 — rank 82/88: spg=77 | Found 4 cell(s): vol=870.2–1497.2 Å³
Phase 1 — rank 83/88: spg=95 | Found 3 cell(s): vol=870.2–1497.2 Å³
Phase 1 — rank 84/88: spg=91 | Found 3 cell(s): vol=870.2–1497.2 Å³
Phase 1 — rank 85/88: spg=78 | Found 3 cell(s): vol=870.2–1497.2 Å³
Phase 1 — rank 86/88: spg=76 | Found 3 cell(s): vol=870.2–1497.2 Å³
Phase 1 — rank 87/88: spg=129 | Found 2 cell(s): vol=973.5–1468.7 Å³
Phase 1 — rank 88/88: spg=85 | Found 2 cell(s): vol=973.5–1468.7 Å³
Phase 2: ranked 4 (cell, SPG) pair(s) from 88 seed SPG candidates. Volume range: 347.9–1391.6 Å³ | Total candidates: 7
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   347.9       0.0005   65        0        0.014        5.434    13.605
2     1     160   347.9       0.0005   91        0        0.017        5.434    13.605
3     2     166   695.8       0.0006   324       4        0.107        5.434    27.209
4     1     148   1391.6      0.0005   158       11       0.153       10.868    13.605


[Pair 1/4] vol=347.9 Å³, spg=166, dims=   5.434    13.605: 3 WP choices.
WP #1: spg=166, count=1, dof=3, n_wps=4, wyckoff=[['6c'], ['6c', '3b'], ['6c']]
ID  1-43: * 21   5  166 R-3m           6.73 6c 6c 3b 6c ,  vol=347.9 Å³ 0.692, -2.712, 0.253, 0.071
ID  2-59: * 21   5  166 R-3m           6.73 6c 6c 3b 6c ,  vol=347.9 Å³ 0.692, -2.712, 0.253, 0.087
ID  3-64: * 21   5  166 R-3m           6.73 6c 6c 3b 6c ,  vol=347.9 Å³ 0.691, -2.466, 0.290, 0.081
ID  4-75: * 21   5  166 R-3m           6.73 6c 6c 3b 6c ,  vol=347.9 Å³ 0.698, -2.453, 0.277, 0.030
ID  5-84: * 21   5  166 R-3m           6.73 6c 6c 3b 6c ,  vol=347.9 Å³ 0.697, -2.453, 0.277, 0.098
ID  6-100: * 21   5  166 R-3m           6.73 6c 6c 3b 6c ,  vol=347.9 Å³ 0.697, -2.453, 0.277, 0.098
ID  7-108: * 21   5  166 R-3m           6.73 6c 6c 3b 6c ,  vol=347.9 Å³ 0.692, -2.712, 0.253, 0.084
WP #2: spg=166, count=2, dof=1, n_wps=4, wyckoff=[['3b', '3a'], ['9d'], ['6c']]
ID  8-3: * 21   3  166 R-3m           6.73 3b 3a 9d 6c ,  vol=347.9 Å³ 0.976, -4.847, 0.006, 0.072  3.303,  0.999,  0.034, 0.2, 8.2s [best-energy-ok]
ID  9-4: * 21   3  166 R-3m           6.73 3b 3a 9d 6c ,  vol=347.9 Å³ 0.976, -4.847, 0.006, 0.072  3.303,  0.999,  0.034, 0.2, 2.3s
ID 10-11: * 21   3  166 R-3m           6.73 3b 3a 9d 6c ,  vol=347.9 Å³ 0.976, -4.847, 0.006, 0.079  3.303,  0.999,  0.034, 0.2, 2.5s [best-energy-ok]
ID 11-12: * 21   3  166 R-3m           6.73 3b 3a 9d 6c ,  vol=347.9 Å³ 0.976, -4.847, 0.006, 0.079  3.303,  0.999,  0.034, 0.2, 2.0s
Metrics: Wr=3.3029, R2=0.9989, Chi2=0.0340, score=0.1703, accepted=True, E=-4.8473, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.3029, R2=0.9989, Chi2=0.0340
Best structure saved to 0510/cifs/Match_In2Ni3S2_166.cif
Accepted solution: spg=166, Wr=3.3029, R2=0.9989, Chi2=0.0340, score=0.1703, E=-4.8473, dE=0.0000, 
Good fit found early: spg=166, R2=0.9989, Chi2=0.0340, dE_global=0.0000. Stopping search after pair 1/4 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 2m 13.9s
  2) Structure inference: 2m 38.0s
  Total: 4m 52.0s
Best solution: spg=166, Wr=3.3029, R2=0.9989, Chi2=0.0340, score=0.1703, E=-4.8473, dE=0.0000, 
Return best result in spg=166.
Best inferred-SG score observed: 0.1703