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Cl3NbSe_13

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCl3NbSe
Crystal Systemmonoclinic
Input SG13
Solved SG13
R20.9962
Chi20.0543
Rwp/Wr5.9305
Statusaccepted
Valid Structures225
Candidates20
Total Time2h 49m 57.1s
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Search Details

Phase 1 SGs5
Phase 2 Pairs4
Refined Structures140
Refine Failures47
Reached maximum structure limit and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 157-268: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.871, -4.859, 0.003, 0.049 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 158-271: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.789, -4.828, 0.009, 0.069 [refine-failed]
ID 159-273: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.899, -4.813, 0.002, 0.080 42.934,  0.803,  2.848, -16.5, 53.1s
  Refinement failed; continuing search without refined metrics.
ID 160-274: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.768, -4.874, 0.007, 0.097 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 161-275: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.883, -4.872, 0.005, 0.082 [refine-failed]
ID 162-276: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.730, -4.581, 0.002, 0.081 90.464,  0.126, 12.644, -38.5, 21.3s
ID 163-278: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.649, -4.648, 0.000, 0.085
ID 164-279: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.950, -4.754, 0.002, 0.055 60.943,  0.603,  5.738, -24.6, 11.0s
ID 165-282: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.838, -4.906, 0.008, 0.241 70.814,  0.465,  7.748, -29.2, 24.4s
ID 166-283: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.862, -4.825, 0.008, 0.084 64.312,  0.558,  6.390, -26.2, 25.5s
  Refinement failed; continuing search without refined metrics.
ID 167-284: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.911, -4.849, 0.012, 0.082 [refine-failed]
ID 168-285: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.833, -4.906, 0.007, 0.089 63.138,  0.574,  6.159, -25.6, 39.0s
ID 169-286: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.762, -4.795, 0.016, 0.082 52.253,  0.709,  4.218, -20.7, 26.0s
ID 170-287: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.805, -4.546, 0.012, 0.088 80.949,  0.300, 10.124, -34.0, 22.6s
ID 171-289: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.806, -4.878, 0.012, 0.070 79.311,  0.328,  9.719, -33.2, 31.0s
  Refinement failed; continuing search without refined metrics.
ID 172-290: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.877, -4.859, 0.002, 0.069 [refine-failed]
ID 173-291: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.797, -4.857, 0.015, 0.095 76.700,  0.372,  9.089, -31.9, 42.4s
ID 174-293: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.865, -4.748, 0.010, 0.090 72.908,  0.432,  8.213, -30.2, 12.7s
ID 175-294: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.782, -4.920, 0.003, 0.067 90.397,  0.128, 12.625, -38.5, 8.4s
ID 176-295: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.864, -4.855, 0.004, 0.079 69.900,  0.478,  7.549, -28.8, 22.9s
ID 177-297: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.845, -4.849, 0.005, 0.090 73.051,  0.430,  8.245, -30.2, 38.9s
ID 178-298: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.574, -4.534, 0.003, 0.074
ID 179-302: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.878, -4.845, 0.009, 0.069 57.943,  0.642,  5.187, -23.3, 16.4s
ID 180-303: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.826, -4.825, 0.012, 0.063 52.895,  0.701,  4.323, -21.0, 37.4s
  Refinement failed; continuing search without refined metrics.
ID 181-304: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.880, -4.790, 0.009, 0.073 [refine-failed]
ID 182-305: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.609, -4.685, 0.020, 0.082
ID 183-308: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.894, -4.908, 0.005, 0.063 68.803,  0.495,  7.314, -28.2, 25.7s
ID 184-310: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.772, -4.777, 0.015, 0.061 60.776,  0.606,  5.707, -24.5, 40.0s
ID 185-311: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.597, -4.529, 0.005, 0.080
ID 186-312: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.841, -4.844, 0.010, 0.085 73.080,  0.430,  8.251, -30.2, 35.1s
ID 187-313: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.677, -4.567, 0.000, 0.055
ID 188-314: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.896, -4.830, 0.007, 0.085 59.093,  0.627,  5.395, -23.8, 18.2s
ID 189-316: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.626, -4.850, 0.010, 0.071
ID 190-317: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.841, -4.852, 0.008, 0.078 74.269,  0.411,  8.522, -30.8, 25.8s
  Refinement failed; continuing search without refined metrics.
ID 191-318: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.716, -4.758, 0.015, 0.092 [refine-failed]
ID 192-319: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.663, -4.794, 0.013, 0.074
ID 193-320: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.656, -4.748, 0.015, 0.072
ID 194-321: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.623, -4.765, 0.017, 0.147
ID 195-322: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.673, -4.683, 0.010, 0.076
ID 196-323: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.804, -4.529, 0.011, 0.077 67.618,  0.512,  7.064, -27.7, 43.6s
ID 197-324: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.840, -4.847, 0.005, 0.062 79.564,  0.324,  9.781, -33.3, 18.6s
  Refinement failed; continuing search without refined metrics.
ID 198-325: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.869, -4.767, 0.009, 0.065 [refine-failed]
ID 199-326: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.816, -4.909, 0.007, 0.076 70.232,  0.473,  7.621, -28.9, 35.0s
ID 200-328: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.802, -4.836, 0.007, 0.051 78.315,  0.345,  9.476, -32.7, 54.1s
ID 201-329: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.873, -4.784, 0.016, 0.077 71.707,  0.451,  7.944, -29.6, 42.9s
  Refinement failed; continuing search without refined metrics.
ID 202-330: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.761, -4.835, 0.011, 0.077 [refine-failed]
ID 203-334: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.825, -4.889, 0.010, 0.058 83.184,  0.261, 10.691, -35.0, 20.0s
ID 204-335: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.825, -4.777, 0.010, 0.082 41.304,  0.818,  2.636, -15.8, 42.2s
ID 205-336: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.891, -4.849, 0.007, 0.083 59.729,  0.619,  5.512, -24.1, 31.7s
ID 206-337: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.876, -4.845, 0.008, 0.066 58.166,  0.639,  5.227, -23.4, 17.0s
ID 207-341: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.813, -4.845, 0.014, 0.083 92.726,  0.082, 13.284, -39.6, 7.4s
ID 208-342: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.895, -4.852, 0.003, 0.075 80.880,  0.302, 10.107, -33.9, 26.8s
  Refinement failed; continuing search without refined metrics.
ID 209-345: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.885, -4.838, 0.012, 0.075 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 210-346: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.868, -4.879, 0.007, 0.045 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 211-347: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.823, -4.782, 0.016, 0.078 [refine-failed]
ID 212-348: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.805, -4.715, 0.008, 0.075 87.216,  0.188, 11.752, -37.0, 30.4s
  Refinement failed; continuing search without refined metrics.
ID 213-352: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.795, -4.782, 0.017, 0.078 [refine-failed]
ID 214-358: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.691, -4.772, 0.011, 0.077
ID 215-362: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.617, -4.805, 0.007, 0.081
  Refinement failed; continuing search without refined metrics.
ID 216-363: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.831, -4.831, 0.003, 0.072 [refine-failed]
ID 217-365: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.814, -4.886, 0.010, 0.087 85.553,  0.219, 11.308, -36.2, 27.0s
ID 218-367: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.849, -4.849, 0.003, 0.089 83.384,  0.258, 10.742, -35.1, 52.3s
ID 219-368: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.860, -4.849, 0.016, 0.079 62.532,  0.583,  6.041, -25.3, 31.6s
ID 220-369: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.881, -4.821, 0.013, 0.087 80.627,  0.306, 10.044, -33.8, 18.7s
ID 221-370: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.813, -4.906, 0.007, 0.072 68.807,  0.495,  7.315, -28.2, 32.8s
ID 222-372: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.783, -4.893, 0.014, 0.102 70.752,  0.466,  7.734, -29.1, 23.3s
ID 223-373: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.821, -4.883, 0.011, 0.069 84.022,  0.246, 10.907, -35.4, 17.5s
ID 224-374: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.898, -4.854, 0.007, 0.065 89.657,  0.142, 12.419, -38.1, 25.2s
  Refinement failed; continuing search without refined metrics.
ID 225-375: * 20  19   13 P2/c           3.25 4g 4g 4g 4g 4g ,  vol=568.1 Å³ 0.733, -4.853, 0.003, 0.078 [refine-failed]
Metrics: Wr=5.9305, R2=0.9962, Chi2=0.0543, score=-0.8887, accepted=True, E=-4.9321, dE=0.0044
Early stop: excellent solution found.

Final refinement results: Wr=5.9305, R2=0.9962, Chi2=0.0543
Best structure saved to 0518/cifs/Match_Cl3NbSe_13.cif
Accepted solution: spg=13, Wr=5.9305, R2=0.9962, Chi2=0.0543, score=-0.8887, E=-4.9321, dE=0.0044, 
Good fit found early: spg=13, R2=0.9962, Chi2=0.0543, dE_global=0.0044. Stopping search after pair 1/4 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 5m 17.8s
  2) Structure inference: 2h 44m 39.3s
  Total: 2h 49m 57.1s
Best solution: spg=13, Wr=5.9305, R2=0.9962, Chi2=0.0543, score=-0.8887, E=-4.9321, dE=0.0044, 
Return best result in spg=13.
Best inferred-SG score observed: -0.8887