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Br3CsCu_20

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBr3CsCu
Crystal Systemorthorhombic
Input SG20
Solved SG20
R20.9975
Chi20.0268
Rwp/Wr4.8801
Statusaccepted
Valid Structures87
Candidates90
Total Time1h 19m 53.2s
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Search Details

Phase 1 SGs56
Phase 2 Pairs27
Refined Structures50
Refine Failures28
Reached maximum structure limit and Stop further generation.
Log Preview

ID 25-33: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.958, -2.900, 0.000, 0.084 50.754,  0.726,  2.902, -19.8, 5.2s
ID 26-35: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.701, -2.812, 0.004, 0.063 94.583,  0.049, 10.077, -39.8, 39.7s
  Refinement failed; continuing search without refined metrics.
ID 27-37: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.844, -2.783, 0.006, 0.089 [refine-failed]
ID 28-38: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.843, -2.849, 0.007, 0.081 89.639,  0.146,  9.051, -37.4, 9.7s
  Refinement failed; continuing search without refined metrics.
ID 29-39: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.930, -2.733, 0.007, 0.288 [refine-failed]
ID 30-42: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.858, -2.761, 0.013, 0.132 82.451,  0.277,  7.658, -34.1, 38.6s
ID 31-43: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.759, -2.815, 0.009, 0.071 85.835,  0.217,  8.299, -35.7, 27.1s
ID 32-45: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.895, -2.801, 0.007, 0.162 53.892,  0.691,  3.272, -21.2, 5.9s
  Refinement failed; continuing search without refined metrics.
ID 33-47: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.907, -2.804, 0.004, 0.093 [refine-failed]
ID 34-48: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.938, -2.743, 0.000, 0.133 27.519,  0.920,  0.853, -9.8, 33.8s
ID 35-49: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.854, -2.778, 0.006, 0.088 91.495,  0.110,  9.430, -38.3, 17.8s
ID 36-52: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.804, -2.850, 0.003, 0.302 86.202,  0.210,  8.370, -35.8, 4.4s
  Refinement failed; continuing search without refined metrics.
ID 37-53: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.830, -2.595, 0.022, 0.373 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 38-54: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.895, -2.834, 0.004, 0.078 [refine-failed]
ID 39-57: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.727, -2.805, 0.008, 0.084 87.365,  0.189,  8.598, -36.4, 33.2s
  Refinement failed; continuing search without refined metrics.
ID 40-59: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.789, -2.657, 0.006, 0.092 [refine-failed]
ID 41-60: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.867, -2.804, 0.003, 0.097 74.999,  0.402,  6.336, -30.7, 43.1s
  Refinement failed; continuing search without refined metrics.
ID 42-62: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.813, -2.757, 0.021, 0.098 [refine-failed]
ID 43-67: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.708, -2.800, 0.003, 0.093 94.417,  0.052, 10.042, -39.7, 15.0s
  Refinement failed; continuing search without refined metrics.
ID 44-71: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.875, -2.790, 0.007, 0.079 [refine-failed]
ID 45-73: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.897, -2.898, 0.001, 0.078 74.441,  0.411,  6.242, -30.4, 12.7s
  Refinement failed; continuing search without refined metrics.
ID 46-75: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.813, -2.801, 0.007, 0.090 [refine-failed]
ID 47-79: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.759, -2.768, 0.018, 0.099 88.987,  0.158,  8.920, -37.1, 19.8s
ID 48-80: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.881, -2.765, 0.015, 0.093 88.447,  0.168,  8.812, -36.9, 47.0s
ID 49-81: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.770, -2.794, 0.012, 0.265 86.988,  0.196,  8.524, -36.2, 24.4s
ID 50-82: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.887, -2.767, 0.002, 0.077 80.687,  0.308,  7.334, -33.3, 59.2s
ID 51-83: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.931, -2.843, 0.011, 0.206 16.485,  0.971,  0.306, -5.2, 14.6s
  Refinement failed; continuing search without refined metrics.
ID 52-84: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.825, -2.795, 0.004, 0.088 [refine-failed]
ID 53-85: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.871, -2.707, 0.008, 0.108 88.138,  0.174,  8.751, -36.7, 30.4s
  Refinement failed; continuing search without refined metrics.
ID 54-86: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.882, -2.804, 0.007, 0.087 [refine-failed]
ID 55-87: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.880, -2.776, 0.008, 0.087 90.883,  0.122,  9.304, -38.0, 14.4s
  Refinement failed; continuing search without refined metrics.
ID 56-89: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.830, -2.791, 0.015, 0.209 [refine-failed]
ID 57-92: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.780, -2.746, 0.017, 0.115 92.539,  0.090,  9.646, -38.8, 38.5s
ID 58-94: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.800, -2.694, 0.022, 0.094 89.275,  0.153,  8.978, -37.3, 56.0s
ID 59-95: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.666, -2.670, 0.018, 0.208
  Refinement failed; continuing search without refined metrics.
ID 60-97: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.891, -2.712, 0.005, 0.084 [refine-failed]
ID 61-98: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.812, -2.715, 0.017, 0.075 90.557,  0.128,  9.238, -37.9, 44.0s
ID 62-99: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.802, -2.744, 0.007, 0.084 85.683,  0.220,  8.270, -35.6, 49.2s
ID 63-100: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.851, -2.699, 0.005, 0.297 74.491,  0.410,  6.251, -30.4, 12.9s
  Refinement failed; continuing search without refined metrics.
ID 64-101: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.818, -2.742, 0.018, 0.070 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 65-102: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.803, -2.682, 0.023, 0.095 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 66-103: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.830, -2.693, 0.019, 0.320 [refine-failed]
ID 67-104: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.847, -2.775, 0.011, 0.095 86.199,  0.210,  8.370, -35.8, 12.3s
ID 68-106: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.988, -2.907, 0.001, 0.071  4.880,  0.997,  0.027, -0.5, 7.8s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 69-107: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.833, -2.736, 0.016, 0.099 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 70-109: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.815, -2.701, 0.012, 0.095 [refine-failed]
ID 71-110: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.971, -2.904, 0.001, 0.091  7.564,  0.994,  0.064, -1.5, 14.9s
ID 72-112: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.790, -2.794, 0.000, 0.071 89.498,  0.149,  9.023, -37.4, 22.1s
  Refinement failed; continuing search without refined metrics.
ID 73-113: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.853, -2.789, 0.008, 0.095 [refine-failed]
ID 74-115: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.906, -2.902, 0.003, 0.094 21.388,  0.951,  0.515, -7.2, 24.5s
ID 75-117: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.901, -2.823, 0.004, 0.079 59.901,  0.619,  4.042, -23.8, 27.3s
ID 76-118: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.854, -2.849, 0.007, 0.083 88.574,  0.166,  8.838, -36.9, 4.5s
  Refinement failed; continuing search without refined metrics.
ID 77-119: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.936, -2.789, 0.000, 0.093 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 78-120: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.830, -2.704, 0.022, 0.070 [refine-failed]
ID 79-122: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.938, -2.896, 0.004, 0.328 12.723,  0.983,  0.182, -3.7, 19.4s
ID 80-123: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.970, -2.903, 0.001, 0.087  7.353,  0.994,  0.061, -1.5, 8.1s
ID 81-124: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.925, -2.864, 0.002, 0.176 64.308,  0.560,  4.658, -25.8, 5.8s
ID 82-126: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.947, -2.903, 0.001, 0.090 54.669,  0.682,  3.367, -21.5, 4.0s
ID 83-127: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.961, -2.906, 0.000, 0.096  7.477,  0.994,  0.063, -1.5, 7.6s
ID 84-129: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.826, -2.765, 0.003, 0.097 88.869,  0.160,  8.896, -37.1, 29.2s
ID 85-130: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.827, -2.785, 0.016, 0.144 85.814,  0.217,  8.295, -35.7, 21.6s
  Refinement failed; continuing search without refined metrics.
ID 86-132: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.913, -2.809, 0.012, 0.079 [refine-failed]
ID 87-134: * 40  16   20 C2221          4.35 8c 8c 4b 4a 4b 4a 8c ,  vol=1331.6 Å³ 0.780, -2.793, 0.009, 0.091 92.902,  0.083,  9.722, -39.0, 20.3s
Metrics: Wr=4.8801, R2=0.9975, Chi2=0.0268, score=-0.4612, accepted=True, E=-2.9068, dE=0.0018
Early stop: excellent solution found.

Final refinement results: Wr=4.8801, R2=0.9975, Chi2=0.0268
Best structure saved to 0510/cifs/Match_Br3CsCu_20.cif
Accepted solution: spg=20, Wr=4.8801, R2=0.9975, Chi2=0.0268, score=-0.4612, E=-2.9068, dE=0.0018, 
Good fit found early: spg=20, R2=0.9975, Chi2=0.0268, dE_global=0.0018. Stopping search after pair 3/27 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 4m 54.8s
  2) Structure inference: 1h 14m 58.4s
  Total: 1h 19m 53.2s
Best solution: spg=20, Wr=4.8801, R2=0.9975, Chi2=0.0268, score=-0.4612, E=-2.9068, dE=0.0018, 
Return best result in spg=20.
Best inferred-SG score observed: -0.4612