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Ag6ClF3Mo2O7_156

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAg6ClF3Mo2O7
Crystal Systemtrigonal
Input SG156
Solved SG156
R20.708
Chi22.7806
Rwp/Wr53.4545
Statusbest_result
Valid Structures35
Candidates1
Total Time30m 09.4s
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Search Details

Phase 1 SGs160
Phase 2 Pairs1
Refined Structures10
Refine Failures3
More than one attempt reached and Stop further generation.
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Phase 1 — rank 120/160: spg=51 | Found 118 cell(s): vol=150.5–1458.5 Å³
Phase 1 — rank 121/160: spg=28 | Found 118 cell(s): vol=150.5–1458.5 Å³
Phase 1 — rank 122/160: spg=26 | Found 77 cell(s): vol=150.5–1458.5 Å³
Phase 1 — rank 123/160: spg=58 | Found 110 cell(s): vol=508.5–1458.5 Å³
Phase 1 — rank 124/160: spg=34 | Found 110 cell(s): vol=508.5–1458.5 Å³
Phase 1 — rank 125/160: spg=48 | Found 102 cell(s): vol=559.6–1458.5 Å³
Phase 1 — rank 126/160: spg=53 | Found 96 cell(s): vol=150.5–1458.5 Å³
Phase 1 — rank 127/160: spg=30 | Found 96 cell(s): vol=150.5–1458.5 Å³
Phase 1 — rank 128/160: spg=49 | Found 80 cell(s): vol=300.6–1458.5 Å³
Phase 1 — rank 129/160: spg=27 | Found 40 cell(s): vol=300.6–1458.5 Å³
Phase 1 — rank 130/160: spg=55 | Found 84 cell(s): vol=150.5–1458.5 Å³
Phase 1 — rank 131/160: spg=32 | Found 84 cell(s): vol=150.5–1458.5 Å³
Phase 1 — rank 132/160: spg=50 | Found 82 cell(s): vol=150.5–1458.5 Å³
Phase 1 — rank 133/160: spg=38 | Found 78 cell(s): vol=508.5–1458.5 Å³
Phase 1 — rank 134/160: spg=57 | Found 69 cell(s): vol=300.6–1458.5 Å³
Phase 1 — rank 135/160: spg=29 | Found 69 cell(s): vol=300.6–1458.5 Å³
Phase 1 — rank 136/160: spg=52 | Found 74 cell(s): vol=508.5–1458.5 Å³
Phase 1 — rank 137/160: spg=62 | Found 74 cell(s): vol=508.5–1458.5 Å³
Phase 1 — rank 138/160: spg=33 | Found 74 cell(s): vol=508.5–1458.5 Å³
Phase 1 — rank 139/160: spg=54 | Found 55 cell(s): vol=508.5–1428.6 Å³
Phase 1 — rank 140/160: spg=65 | Found 74 cell(s): vol=508.5–1458.5 Å³
Phase 1 — rank 141/160: spg=35 | Found 74 cell(s): vol=508.5–1458.5 Å³
Phase 1 — rank 142/160: spg=21 | Found 23 cell(s): vol=508.5–1458.5 Å³
Phase 1 — rank 143/160: spg=60 | Found 60 cell(s): vol=508.5–1458.5 Å³
Phase 1 — rank 144/160: spg=56 | Found 60 cell(s): vol=508.5–1458.5 Å³
Phase 1 — rank 145/160: spg=40 | Found 55 cell(s): vol=508.5–1458.5 Å³
Phase 1 — rank 146/160: spg=39 | Found 48 cell(s): vol=508.5–1458.5 Å³
Phase 1 — rank 147/160: spg=20 | Found 33 cell(s): vol=508.5–1458.5 Å³
Phase 1 — rank 148/160: spg=61 | Found 45 cell(s): vol=508.5–1428.6 Å³
Phase 1 — rank 149/160: spg=63 | Found 55 cell(s): vol=508.5–1458.5 Å³
Phase 1 — rank 150/160: spg=36 | Found 55 cell(s): vol=508.5–1458.5 Å³
Phase 1 — rank 151/160: spg=67 | Found 44 cell(s): vol=508.5–1458.5 Å³
Phase 1 — rank 152/160: spg=41 | Found 36 cell(s): vol=508.5–1458.5 Å³
Phase 1 — rank 153/160: spg=66 | Found 44 cell(s): vol=601.2–1458.5 Å³
Phase 1 — rank 154/160: spg=37 | Found 44 cell(s): vol=601.2–1458.5 Å³
Phase 1 — rank 155/160: spg=64 | Found 36 cell(s): vol=508.5–1458.5 Å³
Phase 1 — rank 156/160: spg=68 | Found 32 cell(s): vol=899.2–1458.5 Å³
Phase 1 — rank 157/160: spg=69 | Found 24 cell(s): vol=899.2–1428.6 Å³
Phase 1 — rank 158/160: spg=42 | Found 24 cell(s): vol=899.2–1428.6 Å³
Phase 1 — rank 159/160: spg=22 | Found 4 cell(s): vol=899.2–1428.6 Å³
Phase 1 — rank 160/160: spg=71 | Found 90 cell(s): vol=559.6–1458.5 Å³
Phase 2: ranked 1 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 301.0–301.0 Å³ | Total candidates: 1
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     156   301.0       0.0002   89        24       0.030        7.597     6.022


[Pair 1/1] vol=301.0 Å³, spg=156, dims=   7.597     6.022: 1 WP choices.
WP #1: spg=156, count=1, dof=14, n_wps=9, wyckoff=[['3d', '3d'], ['1a'], ['3d'], ['1c', '1b'], ['3d', '3d', '1c']]
ID  1-24: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.499, -4.236, 0.053, 0.078
ID  2-25: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.815, -4.825, 0.030, 0.064 55.516,  0.685,  2.999, -21.8, 31.4s [best-energy-ok]
ID  3-47: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.552, -4.436, 0.045, 0.071
ID  4-49: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.486, -4.478, 0.031, 0.093
ID  5-56: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.498, -4.197, 0.022, 0.087
ID  6-57: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.310, -3.897, 0.201, 0.095
ID  7-68: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.422, -4.092, 0.070, 0.098
ID  8-97: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.373, -3.907, 0.060, 0.096
ID  9-100: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.905, -4.406, 0.022, 0.092  7.006,  0.995,  0.048, -1.3, 9.6s
ID 10-101: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.690, -4.306, 0.045, 0.133
ID 11-104: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.435, -3.691, 0.123, 0.085
ID 12-108: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.718, -4.349, 0.004, 0.082 73.999,  0.440,  5.329, -30.0, 36.6s
ID 13-110: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.808, -4.450, 0.004, 0.082 59.490,  0.638,  3.444, -23.5, 18.0s
ID 14-123: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.679, -4.622, 0.053, 0.155
ID 15-127: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.635, -4.234, 0.024, 0.092
ID 16-137: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.889, -4.422, 0.001, 0.085 50.767,  0.737,  2.508, -19.7, 4.6s
ID 17-148: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.611, -4.708, 0.057, 0.132
ID 18-165: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.792, -4.660, 0.066, 0.098 58.161,  0.654,  3.292, -22.9, 19.8s
  Refinement failed; continuing search without refined metrics.
ID 19-167: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.832, -4.671, 0.011, 0.068 [refine-failed]
ID 20-168: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.816, -4.748, 0.058, 0.081 57.214,  0.666,  3.185, -22.5, 26.9s
ID 21-172: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.813, -4.657, 0.040, 0.076 57.471,  0.663,  3.214, -22.6, 31.9s
ID 22-195: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.471, -4.579, 0.048, 0.089
ID 23-198: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.803, -4.803, 0.007, 0.096 57.353,  0.664,  3.201, -22.6, 56.2s
  Refinement failed; continuing search without refined metrics.
ID 24-199: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.855, -4.323, 0.029, 0.096 [refine-failed]
ID 25-213: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.447, -4.040, 0.054, 0.097
ID 26-217: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.418, -3.879, 0.171, 0.349
ID 27-223: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.836, -4.804, 0.017, 0.070 53.455,  0.708,  2.781, -20.9, 52.2s [best-energy-ok]
ID 28-232: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.672, -4.339, 0.053, 0.095
  Refinement failed; continuing search without refined metrics.
ID 29-238: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.868, -4.815, 0.018, 0.059 [refine-failed]
ID 30-252: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.665, -4.738, 0.051, 0.086
ID 31-254: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.448, -4.566, 0.044, 0.100
ID 32-255: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.611, -4.756, 0.022, 0.090
ID 33-259: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.573, -4.386, 0.072, 0.165
ID 34-260: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.673, -4.548, 0.005, 0.068
ID 35-264: * 19  16  156 P3m1           5.76 3d 3d 1a 3d 1c 1b 3d 3d 1c ,  vol=301.0 Å³ 0.499, -4.199, 0.020, 0.066
Metrics: Wr=53.4545, R2=0.7080, Chi2=2.7806, score=-20.8759, accepted=False, E=-4.8035, dE=0.0211

Final refinement results: Wr=53.4545, R2=0.7080, Chi2=2.7806
Best structure saved to 0510/cifs/Match_Ag6ClF3Mo2O7_156.cif
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 13m 31.3s
  2) Structure inference: 16m 38.1s
  Total: 30m 09.4s
No acceptance; return best result in spg=156
Best inferred-SG score observed: -20.8759