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N3WY_15

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaN3WY
Crystal Systemmonoclinic
Input SG15
Solved SG15
R20.998
Chi20.0272
Rwp/Wr4.2883
Statusaccepted
Valid Structures198
Candidates52
Total Time5h 46m 51.7s
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Search Details

Phase 1 SGs15
Phase 2 Pairs6
Refined Structures46
Refine Failures39
Reached maximum structure limit and Stop further generation.
Log Preview

ID 137-14: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.933, -9.596, 0.031, 0.084 54.142,  0.689,  4.328, -21.5, 8.3s
  Refinement failed; continuing search without refined metrics.
ID 138-15: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.893, -9.570, 0.020, 0.068 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 139-17: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.829, -9.174, 0.002, 0.071 [refine-failed]
ID 140-18: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.792, -8.928, 0.084, 0.091 92.746,  0.086, 12.701, -39.5, 17.5s
  Refinement failed; continuing search without refined metrics.
ID 141-20: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.903, -8.915, 0.065, 0.099 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 142-21: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.886, -9.316, 0.012, 0.060 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 143-26: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.884, -9.027, 0.032, 0.093 [refine-failed]
ID 144-30: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.967, -9.831, 0.016, 0.153  7.843,  0.993,  0.091, -1.7, 16.7s
  Refinement failed; continuing search without refined metrics.
ID 145-32: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.830, -9.162, 0.047, 0.024 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 146-33: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.874, -9.149, 0.065, 0.069 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 147-34: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.863, -9.152, 0.002, 0.098 [refine-failed]
ID 148-35: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.508, -9.121, 0.058, 0.084
ID 149-38: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.883, -8.879, 0.011, 0.091 83.151,  0.266, 10.209, -34.9, 14.1s
ID 150-39: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.487, -9.220, 0.043, 0.089
  Refinement failed; continuing search without refined metrics.
ID 151-40: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.791, -8.905, 0.068, 0.127 [refine-failed]
ID 152-43: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.701, -9.185, 0.016, 0.066
ID 153-45: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.878, -9.268, 0.021, 0.128 86.024,  0.214, 10.927, -36.3, 25.7s
  Refinement failed; continuing search without refined metrics.
ID 154-46: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.799, -9.062, 0.022, 0.191 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 155-47: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.745, -9.465, 0.018, 0.148 [refine-failed]
ID 156-48: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.888, -8.808, 0.041, 0.080 67.080,  0.522,  6.644, -27.4, 18.8s
  Refinement failed; continuing search without refined metrics.
ID 157-49: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.867, -9.596, 0.008, 0.084 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 158-50: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.745, -9.472, 0.018, 0.067 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 159-51: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.898, -8.750, 0.071, 0.095 [refine-failed]
ID 160-52: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.865, -9.449, 0.006, 0.086 75.197,  0.399,  8.349, -31.1, 24.8s
ID 161-53: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.860, -9.079, 0.000, 0.069 77.047,  0.369,  8.765, -32.0, 8.0s
ID 162-55: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.581, -8.715, 0.008, 0.074
  Refinement failed; continuing search without refined metrics.
ID 163-57: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.882, -9.154, 0.071, 0.078 [refine-failed]
ID 164-59: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.982, -9.637, 0.011, 0.091  4.288,  0.998,  0.027, -0.2, 21.1s
ID 165-64: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.599, -9.318, 0.059, 0.097
ID 166-66: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.921, -9.100, 0.009, 0.095  7.582,  0.994,  0.085, -1.6, 11.1s
ID 167-67: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.982, -9.241, 0.007, 0.060  4.291,  0.998,  0.027, -0.2, 15.2s
ID 168-68: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.912, -9.034, 0.029, 0.067 55.012,  0.679,  4.468, -21.9, 22.2s
ID 169-72: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.599, -8.444, 0.034, 0.077
ID 170-73: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.946, -9.113, 0.030, 0.068  4.316,  0.998,  0.028, -0.2, 33.5s
  Refinement failed; continuing search without refined metrics.
ID 171-75: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.894, -9.270, 0.016, 0.082 [refine-failed]
ID 172-76: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.704, -8.984, 0.053, 0.096
ID 173-78: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.759, -9.174, 0.048, 0.081
ID 174-79: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.733, -9.250, 0.018, 0.064
ID 175-83: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.845, -9.586, 0.075, 0.097 88.393,  0.170, 11.537, -37.4, 14.5s
ID 176-85: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.592, -9.025, 0.011, 0.451
ID 177-87: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.864, -9.427, 0.016, 0.069 54.889,  0.680,  4.448, -21.8, 10.6s
  Refinement failed; continuing search without refined metrics.
ID 178-92: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.704, -9.402, 0.050, 0.089 [refine-failed]
ID 179-95: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.620, -8.658, 0.024, 0.066
ID 180-99: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.438, -9.163, 0.003, 0.093
ID 181-100: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.876, -8.817, 0.009, 0.071 76.409,  0.380,  8.620, -31.7, 25.4s
ID 182-101: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.682, -8.401, 0.018, 0.087
ID 183-103: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.692, -9.064, 0.047, 0.079
ID 184-104: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.452, -8.666, 0.026, 0.067
ID 185-105: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.676, -9.082, 0.050, 0.067
ID 186-108: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.920, -9.283, 0.016, 0.192 54.458,  0.685,  4.379, -21.6, 24.9s
  Refinement failed; continuing search without refined metrics.
ID 187-110: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.812, -9.544, 0.073, 0.166 [refine-failed]
ID 188-112: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.422, -9.222, 0.041, 0.078
  Refinement failed; continuing search without refined metrics.
ID 189-113: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.802, -8.674, 0.008, 0.071 [refine-failed]
ID 190-114: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.987, -9.876, 0.012, 0.035  4.289,  0.998,  0.027, -0.2, 19.7s
  Refinement failed; continuing search without refined metrics.
ID 191-115: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.887, -9.372, 0.040, 0.061 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 192-116: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.828, -9.022, 0.045, 0.089 [refine-failed]
ID 193-120: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.476, -8.548, 0.004, 0.383
ID 194-121: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.446, -9.457, 0.004, 0.061
ID 195-122: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.871, -9.451, 0.009, 0.063 69.399,  0.488,  7.111, -28.4, 44.5s
ID 196-125: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.709, -9.381, 0.013, 0.098 91.903,  0.103, 12.471, -39.1, 9.8s
ID 197-126: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.766, -9.400, 0.050, 0.098 91.346,  0.114, 12.320, -38.8, 48.5s
  Refinement failed; continuing search without refined metrics.
ID 198-130: * 40  18   15 C2/c           6.62 8f 8f 8f 8f 4e 4e ,  vol=631.5 Å³ 0.948, -9.353, 0.008, 0.131 [refine-failed]
Metrics: Wr=4.2883, R2=0.9980, Chi2=0.0272, score=-0.2237, accepted=True, E=-9.6375, dE=0.2381
Early stop: excellent solution found.

Final refinement results: Wr=4.2883, R2=0.9980, Chi2=0.0272
Best structure saved to 0518/cifs/Match_N3WY_15.cif
Accepted solution: spg=15, Wr=4.2883, R2=0.9980, Chi2=0.0272, score=-0.2237, E=-9.6375, dE=0.2381, 
Good fit found for spg=15, but skipping quality-based early stop because dE_global=0.2381 exceeds 0.1000 eV/atom; search may still stop via the structure-budget criterion.
Accepted solution found and structure budget reached (198/10); stopping search.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 13m 23.4s
  2) Structure inference: 5h 33m 28.4s
  Total: 5h 46m 51.7s
Best solution: spg=15, Wr=4.2883, R2=0.9980, Chi2=0.0272, score=-0.2237, E=-9.6375, dE=0.2381, 
Return best result in spg=15.
Best inferred-SG score observed: -0.2237