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Hg6O7Si2_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaHg6O7Si2
Crystal Systemmonoclinic
Input SG12
Solved SG5
R20.9951
Chi20.0575
Rwp/Wr6.8226
Statusaccepted
Valid Structures85
Candidates14
Total Time1h 17m 52.7s
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Search Details

Phase 1 SGs5
Phase 2 Pairs6
Refined Structures41
Refine Failures13
Reached maximum structure limit and Stop further generation.
Log Preview

ID 13-18: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.670, -3.970, 0.007, 0.089
ID 14-20: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.696, -3.307, 0.023, 0.095
ID 15-25: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.696, -3.881, 0.011, 0.063
ID 16-26: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.661, -3.819, 0.010, 0.084
ID 17-28: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.787, -3.901, 0.018, 0.078 90.765,  0.135, 10.168, -38.1, 18.0s
ID 18-29: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.789, -3.750, 0.012, 0.082 95.388,  0.044, 11.230, -40.3, 45.4s
ID 19-30: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.692, -3.841, 0.020, 0.098
ID 20-31: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.671, -3.697, 0.010, 0.086
  Refinement failed; continuing search without refined metrics.
ID 21-35: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.796, -3.805, 0.015, 0.094 [refine-failed]
ID 22-36: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.820, -4.133, 0.010, 0.071 92.489,  0.102, 10.558, -39.0, 26.1s
ID 23-38: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.855, -3.737, 0.017, 0.084 94.283,  0.066, 10.971, -39.8, 9.4s
ID 24-40: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.687, -3.525, 0.012, 0.093
ID 25-41: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.748, -4.042, 0.016, 0.097 94.890,  0.054, 11.113, -40.1, 8.1s
ID 26-42: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.794, -4.003, 0.032, 0.070 92.985,  0.092, 10.671, -39.2, 4.8s
ID 27-43: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.779, -3.926, 0.018, 0.077 94.022,  0.071, 10.911, -39.7, 6.2s
ID 28-44: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.888, -3.598, 0.016, 0.077 93.133,  0.089, 10.706, -39.3, 36.4s
ID 29-47: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.818, -3.820, 0.002, 0.074 89.975,  0.150,  9.992, -37.8, 5.1s
ID 30-48: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.911, -3.980, 0.013, 0.079  6.549,  0.995,  0.053, -1.1, 54.5s
ID 31-49: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.608, -3.994, 0.021, 0.093
ID 32-50: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.803, -3.731, 0.010, 0.096 94.124,  0.069, 10.935, -39.7, 33.5s
ID 33-51: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.744, -3.953, 0.029, 0.085 89.388,  0.161,  9.862, -37.5, 52.7s
ID 34-54: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.668, -3.741, 0.017, 0.093
ID 35-60: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.759, -3.755, 0.008, 0.095 89.549,  0.158,  9.897, -37.6, 54.3s
ID 36-62: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.671, -4.037, 0.002, 0.053
ID 37-64: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.658, -3.744, 0.011, 0.094
  Refinement failed; continuing search without refined metrics.
ID 38-70: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.741, -3.921, 0.010, 0.085 [refine-failed]
ID 39-72: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.699, -3.965, 0.020, 0.071
ID 40-74: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.780, -3.054, 0.018, 0.081
ID 41-78: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.781, -3.996, 0.004, 0.094 88.592,  0.176,  9.687, -37.1, 19.0s
ID 42-82: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.787, -3.944, 0.015, 0.087 89.301,  0.162,  9.843, -37.4, 5.8s
ID 43-83: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.809, -4.027, 0.016, 0.096 84.279,  0.254,  8.767, -35.1, 14.4s
ID 44-86: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.919, -3.794, 0.018, 0.076 55.664,  0.675,  3.824, -22.0, 13.7s
ID 45-87: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.813, -4.033, 0.005, 0.079 81.662,  0.300,  8.231, -33.9, 4.7s
  Refinement failed; continuing search without refined metrics.
ID 46-90: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.867, -4.255, 0.019, 0.079 [refine-failed]
ID 47-91: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.715, -3.592, 0.024, 0.070
ID 48-95: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.684, -3.592, 0.009, 0.090
ID 49-99: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.634, -3.506, 0.003, 0.099
ID 50-101: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.621, -3.862, 0.002, 0.088
ID 51-102: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.777, -3.668, 0.023, 0.079
ID 52-103: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.634, -3.754, 0.008, 0.088
ID 53-105: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.619, -3.787, 0.018, 0.057
ID 54-107: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.888, -4.224, 0.001, 0.090  6.823,  0.995,  0.057, -1.2, 22.5s [best-energy-ok]
ID 55-108: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.739, -3.564, 0.025, 0.079
ID 56-112: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.744, -3.972, 0.007, 0.091 78.853,  0.347,  7.674, -32.6, 28.7s
  Refinement failed; continuing search without refined metrics.
ID 57-113: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.794, -3.806, 0.001, 0.078 [refine-failed]
ID 58-114: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.749, -3.870, 0.014, 0.082 93.867,  0.075, 10.875, -39.6, 35.0s
ID 59-117: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.777, -3.838, 0.017, 0.070 87.356,  0.198,  9.419, -36.5, 16.7s
ID 60-118: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.752, -3.885, 0.002, 0.073 93.880,  0.074, 10.878, -39.6, 46.0s
ID 61-119: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.619, -3.843, 0.009, 0.258
  Refinement failed; continuing search without refined metrics.
ID 62-120: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.864, -4.256, 0.018, 0.089 [refine-failed]
ID 63-121: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.763, -3.836, 0.011, 0.094 94.194,  0.068, 10.951, -39.8, 23.6s
ID 64-122: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.775, -3.987, 0.007, 0.072 93.135,  0.089, 10.706, -39.3, 8.8s
ID 65-123: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.676, -4.043, 0.009, 0.091
ID 66-126: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.646, -3.829, 0.004, 0.091
ID 67-127: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.765, -3.629, 0.006, 0.077
ID 68-131: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.803, -3.842, 0.017, 0.066 91.662,  0.117, 10.370, -38.6, 8.5s
  Refinement failed; continuing search without refined metrics.
ID 69-135: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.728, -3.794, 0.016, 0.086 [refine-failed]
ID 70-136: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.745, -4.001, 0.006, 0.083 79.750,  0.332,  7.850, -33.0, 49.2s
ID 71-139: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.793, -3.803, 0.017, 0.094 93.424,  0.083, 10.773, -39.4, 35.0s
  Refinement failed; continuing search without refined metrics.
ID 72-140: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.833, -4.242, 0.002, 0.088 [refine-failed]
ID 73-141: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.839, -3.945, 0.014, 0.079 90.255,  0.144, 10.054, -37.9, 14.2s
ID 74-142: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.828, -4.005, 0.012, 0.126 89.154,  0.165,  9.810, -37.4, 18.9s
ID 75-144: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.711, -3.655, 0.000, 0.083
ID 76-145: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.784, -3.345, 0.006, 0.083 94.185,  0.068, 10.949, -39.8, 40.3s
ID 77-149: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.693, -3.622, 0.021, 0.092
ID 78-151: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.775, -3.883, 0.005, 0.083 94.059,  0.071, 10.919, -39.7, 27.9s
  Refinement failed; continuing search without refined metrics.
ID 79-153: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.784, -4.148, 0.011, 0.074 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 80-157: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.830, -3.304, 0.024, 0.085 [refine-failed]
ID 81-159: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.853, -4.046, 0.017, 0.094 92.811,  0.095, 10.632, -39.1, 45.0s
ID 82-160: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.875, -4.246, 0.001, 0.088 94.491,  0.062, 11.020, -39.9, 4.0s
  Refinement failed; continuing search without refined metrics.
ID 83-162: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.810, -3.929, 0.010, 0.090 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 84-163: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.715, -3.757, 0.009, 0.070 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 85-165: * 30  25    5 C2             8.31 4c 4c 4c 4c 4c 2b 2b 2a 4c ,  vol=548.4 Å³ 0.806, -3.599, 0.002, 0.075 [refine-failed]
Metrics: Wr=6.8226, R2=0.9951, Chi2=0.0575, score=-1.2479, accepted=True, E=-4.2244, dE=0.0315
Early stop: excellent solution found.

Final refinement results: Wr=6.8226, R2=0.9951, Chi2=0.0575
Best structure saved to 0518/cifs/Match_Hg6O7Si2_5.cif
Accepted solution: spg=5, Wr=6.8226, R2=0.9951, Chi2=0.0575, score=-1.2479, E=-4.2244, dE=0.0315, 
Good fit found early: spg=5, R2=0.9951, Chi2=0.0575, dE_global=0.0315. Stopping search after pair 1/6 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 4m 25.3s
  2) Structure inference: 1h 13m 27.4s
  Total: 1h 17m 52.7s
Best solution: spg=5, Wr=6.8226, R2=0.9951, Chi2=0.0575, score=-1.2479, E=-4.2244, dE=0.0315, 
Return best result in spg=5.
Best inferred-SG score observed: -1.2479