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O4SeTe_9

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaO4SeTe
Crystal Systemmonoclinic
Input SG9
Solved SG9
R20.9987
Chi20.0397
Rwp/Wr3.4174
Statusaccepted
Valid Structures117
Candidates102
Total Time1h 34m 45.0s
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Search Details

Phase 1 SGs12
Phase 2 Pairs17
Refined Structures67
Refine Failures16
Reached maximum structure limit and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 45-61: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.876, -4.531, 0.021, 0.072 [refine-failed]
ID 46-62: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.910, -4.643, 0.017, 0.185 60.149,  0.608, 12.294, -25.6, 42.5s
ID 47-63: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.793, -4.597, 0.014, 0.088 77.440,  0.351, 20.379, -34.5, 34.0s
  Refinement failed; continuing search without refined metrics.
ID 48-65: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.781, -4.682, 0.017, 0.081 [refine-failed]
ID 49-66: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.714, -4.638, 0.036, 0.067
  Refinement failed; continuing search without refined metrics.
ID 50-67: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.847, -5.102, 0.001, 0.309 [refine-failed]
ID 51-68: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.874, -5.001, 0.021, 0.063 74.491,  0.399, 18.856, -33.0, 11.7s
  Refinement failed; continuing search without refined metrics.
ID 52-69: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.850, -5.069, 0.012, 0.440 [refine-failed]
ID 53-70: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.940, -4.561, 0.031, 0.473 52.970,  0.696,  9.535, -22.1, 13.2s
ID 54-71: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.986, -5.288, 0.001, 0.089  3.420,  0.999,  0.040, 0.1, 7.5s [best-energy-ok]
ID 55-73: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.970, -5.231, 0.000, 0.063  3.450,  0.999,  0.040, 0.1, 12.1s
ID 56-74: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.778, -4.539, 0.009, 0.083
  Refinement failed; continuing search without refined metrics.
ID 57-75: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.850, -4.307, 0.035, 0.060 [refine-failed]
ID 58-76: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.732, -4.256, 0.017, 0.171
ID 59-77: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.896, -4.705, 0.004, 0.076 52.008,  0.707,  9.191, -21.6, 17.9s
ID 60-78: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.922, -5.161, 0.013, 0.079 61.426,  0.592, 12.822, -26.2, 4.3s
ID 61-80: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.870, -4.701, 0.018, 0.089 56.855,  0.650, 10.985, -24.0, 6.9s
ID 62-81: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.877, -5.167, 0.004, 0.145 68.584,  0.491, 15.984, -29.9, 11.2s
ID 63-82: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.851, -5.154, 0.010, 0.079 70.951,  0.455, 17.106, -31.1, 27.7s
ID 64-83: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.974, -5.212, 0.012, 0.082  4.163,  0.998,  0.059, -0.2, 20.5s
ID 65-84: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.793, -5.208, 0.020, 0.059 67.170,  0.512, 15.332, -29.2, 58.4s
ID 66-85: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.855, -4.798, 0.015, 0.068 68.127,  0.498, 15.772, -29.7, 11.6s
ID 67-86: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.883, -4.835, 0.012, 0.087 66.347,  0.524, 14.958, -28.7, 4.7s
ID 68-88: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.760, -4.999, 0.023, 0.064 67.110,  0.513, 15.304, -29.1, 49.9s
ID 69-89: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.766, -4.656, 0.002, 0.274
ID 70-90: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.725, -4.509, 0.016, 0.075
ID 71-91: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.930, -5.129, 0.017, 0.054  5.225,  0.997,  0.093, -0.6, 8.9s
ID 72-94: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.856, -5.027, 0.009, 0.083 71.152,  0.452, 17.203, -31.2, 43.6s
ID 73-95: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.707, -4.619, 0.009, 0.111
ID 74-96: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.759, -4.600, 0.011, 0.083
ID 75-97: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.872, -4.644, 0.011, 0.407 66.979,  0.514, 15.244, -29.1, 4.1s
ID 76-99: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.784, -4.654, 0.009, 0.073 78.492,  0.333, 20.936, -35.1, 10.4s
ID 77-100: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.698, -4.663, 0.017, 0.070
ID 78-101: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.738, -4.594, 0.017, 0.184
ID 79-102: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.727, -4.604, 0.011, 0.095
ID 80-103: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.855, -4.680, 0.021, 0.094 63.852,  0.559, 13.854, -27.5, 8.4s
ID 81-104: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.924, -4.758, 0.014, 0.085 60.964,  0.598, 12.630, -26.0, 4.2s
  Refinement failed; continuing search without refined metrics.
ID 82-105: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.832, -4.687, 0.015, 0.079 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 83-106: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.839, -4.466, 0.017, 0.086 [refine-failed]
ID 84-107: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.825, -4.551, 0.018, 0.097 83.014,  0.254, 23.418, -37.5, 13.2s
  Refinement failed; continuing search without refined metrics.
ID 85-108: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.860, -4.332, 0.011, 0.084 [refine-failed]
ID 86-109: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.776, -4.599, 0.024, 0.075
  Refinement failed; continuing search without refined metrics.
ID 87-110: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.920, -4.723, 0.007, 0.082 [refine-failed]
ID 88-111: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.938, -5.091, 0.000, 0.093 12.785,  0.982,  0.555, -3.8, 51.4s
ID 89-112: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.774, -4.613, 0.015, 0.083
ID 90-113: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.882, -4.729, 0.017, 0.106 69.023,  0.484, 16.189, -30.1, 12.3s
ID 91-114: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.873, -5.092, 0.003, 0.080 69.089,  0.483, 16.220, -30.2, 42.1s
ID 92-116: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.794, -4.558, 0.010, 0.093 78.988,  0.325, 21.201, -35.3, 4.3s
  Refinement failed; continuing search without refined metrics.
ID 93-117: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.748, -5.061, 0.047, 0.089 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 94-118: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.875, -4.741, 0.005, 0.097 [refine-failed]
ID 95-119: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.865, -4.617, 0.011, 0.079 55.070,  0.672, 10.305, -23.1, 14.0s
ID 96-120: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.906, -5.116, 0.009, 0.077 66.607,  0.520, 15.076, -28.9, 39.8s
ID 97-121: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.939, -5.101, 0.021, 0.067 54.963,  0.673, 10.265, -23.0, 49.8s
ID 98-122: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.976, -5.229, 0.004, 0.252  3.417,  0.999,  0.040, 0.1, 9.2s [best-energy-ok]
ID 99-123: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.912, -4.576, 0.016, 0.135 59.570,  0.616, 12.059, -25.3, 10.3s
ID 100-124: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.911, -4.706, 0.001, 0.061 55.377,  0.668, 10.421, -23.2, 34.9s
ID 101-125: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.889, -5.143, 0.011, 0.087 71.787,  0.442, 17.512, -31.6, 6.6s
  Refinement failed; continuing search without refined metrics.
ID 102-126: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.890, -5.193, 0.005, 0.250 [refine-failed]
ID 103-127: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.668, -4.432, 0.023, 0.082
ID 104-128: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.739, -4.621, 0.024, 0.221
ID 105-129: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.864, -5.049, 0.012, 0.161 65.758,  0.532, 14.694, -28.4, 16.3s
ID 106-130: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.767, -4.590, 0.035, 0.088
ID 107-131: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.968, -5.110, 0.007, 0.160  6.461,  0.995,  0.142, -1.1, 9.6s
ID 108-132: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.654, -4.577, 0.041, 0.086
ID 109-133: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.785, -4.670, 0.008, 0.202 79.679,  0.313, 21.574, -35.7, 4.1s
ID 110-134: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.952, -4.655, 0.011, 0.089 55.244,  0.670, 10.371, -23.2, 5.5s
ID 111-135: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.965, -4.796, 0.013, 0.076  5.132,  0.997,  0.090, -0.6, 17.2s
ID 112-136: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.910, -4.589, 0.002, 0.098 58.603,  0.628, 11.670, -24.8, 5.1s
ID 113-137: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.742, -4.621, 0.012, 0.083
ID 114-139: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.608, -4.344, 0.020, 0.088
ID 115-141: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.647, -4.747, 0.013, 0.059
ID 116-143: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.973, -5.138, 0.007, 0.080  5.825,  0.996,  0.115, -0.9, 9.8s
ID 117-144: * 24  22    9 Cc             4.55 4a 4a 4a 4a 4a 4a ,  vol=394.9 Å³ 0.787, -4.593, 0.013, 0.090 80.985,  0.290, 22.287, -36.4, 4.0s
Metrics: Wr=3.4174, R2=0.9987, Chi2=0.0397, score=0.1232, accepted=True, E=-5.2293, dE=0.0623
Early stop: excellent solution found.

Final refinement results: Wr=3.4174, R2=0.9987, Chi2=0.0397
Best structure saved to 0518/cifs/Match_O4SeTe_9.cif
Accepted solution: spg=9, Wr=3.4174, R2=0.9987, Chi2=0.0397, score=0.1232, E=-5.2293, dE=0.0623, 
Good fit found early: spg=9, R2=0.9987, Chi2=0.0397, dE_global=0.0623. Stopping search after pair 1/17 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 11m 26.4s
  2) Structure inference: 1h 23m 18.6s
  Total: 1h 34m 45.0s
Best solution: spg=9, Wr=3.4174, R2=0.9987, Chi2=0.0397, score=0.1232, E=-5.2293, dE=0.0623, 
Return best result in spg=9.
Best inferred-SG score observed: 0.1232