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Pb2Pd3S2_166

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaPb2Pd3S2
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9984
Chi20.0337
Rwp/Wr3.9681
Statusaccepted
Valid Structures10
Candidates6
Total Time6m 13.1s
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Search Details

Phase 1 SGs68
Phase 2 Pairs3
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
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Phase 1 — rank 10/68: spg=181 | Found 3 cell(s): vol=451.9–1355.6 Å³
Phase 1 — rank 11/68: spg=180 | Found 3 cell(s): vol=451.9–1355.6 Å³
Phase 1 — rank 12/68: spg=172 | Found 3 cell(s): vol=451.9–1355.6 Å³
Phase 1 — rank 13/68: spg=171 | Found 3 cell(s): vol=451.9–1355.6 Å³
Phase 1 — rank 14/68: spg=194 | Found 1 cell(s): vol=903.4 Å³
Phase 1 — rank 15/68: spg=193 | Found 1 cell(s): vol=903.4 Å³
Phase 1 — rank 16/68: spg=192 | Found 1 cell(s): vol=903.4 Å³
Phase 1 — rank 17/68: spg=188 | Found 1 cell(s): vol=903.4 Å³
Phase 1 — rank 18/68: spg=186 | Found 1 cell(s): vol=903.4 Å³
Phase 1 — rank 19/68: spg=185 | Found 1 cell(s): vol=903.4 Å³
Phase 1 — rank 20/68: spg=184 | Found 1 cell(s): vol=903.4 Å³
Phase 1 — rank 21/68: spg=182 | Found 1 cell(s): vol=903.4 Å³
Phase 1 — rank 22/68: spg=179 | Found 1 cell(s): vol=903.4 Å³
Phase 1 — rank 23/68: spg=178 | Found 1 cell(s): vol=903.4 Å³
Phase 1 — rank 24/68: spg=176 | Found 1 cell(s): vol=903.4 Å³
Phase 1 — rank 25/68: spg=173 | Found 1 cell(s): vol=903.4 Å³
Phase 1 — rank 26/68: spg=170 | Found 1 cell(s): vol=903.4 Å³
Phase 1 — rank 27/68: spg=169 | Found 1 cell(s): vol=903.4 Å³
Phase 1 — rank 28/68: spg=167 | Found 2 cell(s): vol=451.9–903.4 Å³
Phase 1 — rank 29/68: spg=166 | Found 2 cell(s): vol=451.9–903.4 Å³
Phase 1 — rank 30/68: spg=161 | Found 2 cell(s): vol=451.9–903.4 Å³
Phase 1 — rank 31/68: spg=160 | Found 2 cell(s): vol=451.9–903.4 Å³
Phase 1 — rank 32/68: spg=155 | Found 2 cell(s): vol=451.9–903.4 Å³
Phase 1 — rank 33/68: spg=148 | Found 2 cell(s): vol=451.9–903.4 Å³
Phase 1 — rank 34/68: spg=146 | Found 2 cell(s): vol=451.9–903.4 Å³
Phase 1 — rank 35/68: spg=164 | Found 4 cell(s): vol=451.9–1355.6 Å³
Phase 1 — rank 36/68: spg=163 | Found 4 cell(s): vol=451.9–1355.6 Å³
Phase 1 — rank 37/68: spg=162 | Found 4 cell(s): vol=451.9–1355.6 Å³
Phase 1 — rank 38/68: spg=159 | Found 4 cell(s): vol=451.9–1355.6 Å³
Phase 1 — rank 39/68: spg=157 | Found 4 cell(s): vol=451.9–1355.6 Å³
Phase 1 — rank 40/68: spg=156 | Found 4 cell(s): vol=451.9–1355.6 Å³
Phase 1 — rank 41/68: spg=150 | Found 4 cell(s): vol=451.9–1355.6 Å³
Phase 1 — rank 42/68: spg=149 | Found 4 cell(s): vol=451.9–1355.6 Å³
Phase 1 — rank 43/68: spg=147 | Found 4 cell(s): vol=451.9–1355.6 Å³
Phase 1 — rank 44/68: spg=143 | Found 4 cell(s): vol=451.9–1355.6 Å³
Phase 1 — rank 45/68: spg=154 | Found 3 cell(s): vol=451.9–1355.6 Å³
Phase 1 — rank 46/68: spg=153 | Found 3 cell(s): vol=451.9–1355.6 Å³
Phase 1 — rank 47/68: spg=152 | Found 3 cell(s): vol=451.9–1355.6 Å³
Phase 1 — rank 48/68: spg=151 | Found 3 cell(s): vol=451.9–1355.6 Å³
Phase 1 — rank 49/68: spg=145 | Found 3 cell(s): vol=451.9–1355.6 Å³
Phase 1 — rank 50/68: spg=144 | Found 3 cell(s): vol=451.9–1355.6 Å³
Phase 1 — rank 51/68: spg=165 | Found 1 cell(s): vol=903.4 Å³
Phase 1 — rank 52/68: spg=158 | Found 1 cell(s): vol=903.4 Å³
Phase 1 — rank 53/68: spg=86 | Found 1 cell(s): vol=1488.2 Å³
Phase 1 — rank 54/68: spg=129 | Found 1 cell(s): vol=1488.2 Å³
Phase 1 — rank 55/68: spg=94 | Found 1 cell(s): vol=1488.2 Å³
Phase 1 — rank 56/68: spg=85 | Found 1 cell(s): vol=1488.2 Å³
Phase 1 — rank 57/68: spg=90 | Found 1 cell(s): vol=1488.2 Å³
Phase 1 — rank 58/68: spg=123 | Found 1 cell(s): vol=1488.2 Å³
Phase 1 — rank 59/68: spg=115 | Found 1 cell(s): vol=1488.2 Å³
Phase 1 — rank 60/68: spg=111 | Found 1 cell(s): vol=1488.2 Å³
Phase 1 — rank 61/68: spg=99 | Found 1 cell(s): vol=1488.2 Å³
Phase 1 — rank 62/68: spg=93 | Found 1 cell(s): vol=1488.2 Å³
Phase 1 — rank 63/68: spg=89 | Found 1 cell(s): vol=1488.2 Å³
Phase 1 — rank 64/68: spg=84 | Found 1 cell(s): vol=1488.2 Å³
Phase 1 — rank 65/68: spg=83 | Found 1 cell(s): vol=1488.2 Å³
Phase 1 — rank 66/68: spg=81 | Found 1 cell(s): vol=1488.2 Å³
Phase 1 — rank 67/68: spg=77 | Found 1 cell(s): vol=1488.2 Å³
Phase 1 — rank 68/68: spg=75 | Found 1 cell(s): vol=1488.2 Å³
Phase 2: ranked 3 (cell, SPG) pair(s) from 68 seed SPG candidates. Volume range: 451.9–903.4 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   451.9       0.0003   70        0        0.019        6.089    14.071
2     1     160   451.9       0.0003   98        0        0.022        6.089    14.071
3     2     166   903.4       0.0028   336       3        0.296        6.091    28.112


[Pair 1/3] vol=451.9 Å³, spg=166, dims=   6.089    14.071: 3 WP choices.
WP #1: spg=166, count=1, dof=3, n_wps=4, wyckoff=[['6c'], ['6c', '3b'], ['6c']]
WP #2: spg=166, count=2, dof=1, n_wps=4, wyckoff=[['3b', '3a'], ['9d'], ['6c']]
ID  1-3: * 21   3  166 R-3m           8.80 3b 3a 9d 6c ,  vol=451.9 Å³ 0.989, -4.871, 0.005, 0.088  3.968,  0.998,  0.034, -0.1, 9.0s [best-energy-ok]
ID  2-4: * 21   3  166 R-3m           8.80 3b 3a 9d 6c ,  vol=451.9 Å³ 0.989, -4.871, 0.002, 0.044  3.971,  0.998,  0.034, -0.1, 3.1s
ID  3-5: * 21   3  166 R-3m           8.80 3b 3a 9d 6c ,  vol=451.9 Å³ 0.989, -4.871, 0.001, 0.213  4.015,  0.998,  0.034, -0.1, 3.1s
ID  4-8: * 21   3  166 R-3m           8.80 3b 3a 9d 6c ,  vol=451.9 Å³ 0.989, -4.871, 0.001, 0.213  4.015,  0.998,  0.034, -0.1, 3.1s
ID  5-9: * 21   3  166 R-3m           8.80 3b 3a 9d 6c ,  vol=451.9 Å³ 0.940, -0.892, 0.121, 0.054 21.943,  0.950,  1.031, -7.6, 16.3s
ID  6-11: * 21   3  166 R-3m           8.80 3b 3a 9d 6c ,  vol=451.9 Å³ 0.989, -4.871, 0.002, 0.044  3.971,  0.998,  0.034, -0.1, 3.1s
ID  7-12: * 21   3  166 R-3m           8.80 3b 3a 9d 6c ,  vol=451.9 Å³ 0.989, -4.871, 0.005, 0.088  3.968,  0.998,  0.034, -0.1, 2.8s
ID  8-14: * 21   3  166 R-3m           8.80 3b 3a 9d 6c ,  vol=451.9 Å³ 0.940, -0.892, 0.121, 0.054 21.943,  0.950,  1.031, -7.6, 16.2s
Metrics: Wr=3.9681, R2=0.9984, Chi2=0.0337, score=-0.0964, accepted=True, E=-4.8712, dE=0.0001

Final refinement results: Wr=3.9681, R2=0.9984, Chi2=0.0337
Best structure saved to 0510/cifs/Match_Pb2Pd3S2_166.cif
Accepted solution: spg=166, Wr=3.9681, R2=0.9984, Chi2=0.0337, score=-0.0964, E=-4.8712, dE=0.0001, 
Good fit found for spg=166, but skipping early stop because only 8 structures have been explored 
WP #3: spg=166, count=2, dof=1, n_wps=4, wyckoff=[['6c'], ['9d'], ['3b', '3a']]
ID  9-4: * 21   3  166 R-3m           8.80 6c 9d 3b 3a ,  vol=451.9 Å³ 0.636, -4.439, 0.008, 0.047
ID 10-5: * 21   3  166 R-3m           8.80 6c 9d 3b 3a ,  vol=451.9 Å³ 0.636, -4.439, 0.008, 0.020
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Accepted solution: spg=166, Wr=3.9681, R2=0.9984, Chi2=0.0337, score=-0.0964, E=-4.8712, dE=0.0001, 
Good fit found early: spg=166, R2=0.9984, Chi2=0.0337, dE_global=0.0001. 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 52.5s
  2) Structure inference: 4m 20.7s
  Total: 6m 13.1s
Best solution: spg=166, Wr=3.9681, R2=0.9984, Chi2=0.0337, score=-0.0964, E=-4.8712, dE=0.0001, 
Return best result in spg=166.
Best inferred-SG score observed: -0.0964