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Cl8Cs5IS4U2_71

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCl8Cs5IS4U2
Crystal Systemorthorhombic
Input SG71
Solved SG71
R20.9986
Chi20.0523
Rwp/Wr3.4709
Statusaccepted
Valid Structures92
Candidates6
Total Time1h 10m 51.4s
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Search Details

Phase 1 SGs15
Phase 2 Pairs6
Refined Structures29
Refine Failures26
Reached maximum structure limit and Stop further generation.
Log Preview

ID 39-19: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.880, -4.013, 0.026, 0.075 79.378,  0.294, 27.349, -36.8, 24.9s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 40-20: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.782, -4.230, 0.016, 0.081 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 41-22: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.892, -3.548, 0.012, 0.141 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 42-23: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.843, -3.731, 0.015, 0.077 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 43-29: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.701, -4.196, 0.014, 0.072 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 44-31: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.818, -4.401, 0.016, 0.093 [refine-failed]
ID 45-33: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.861, -4.265, 0.014, 0.098 81.725,  0.251, 28.990, -38.1, 56.7s
  Refinement failed; continuing search without refined metrics.
ID 46-48: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.702, -4.197, 0.013, 0.080 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 47-59: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.869, -3.581, 0.012, 0.122 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 48-62: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.826, -3.609, 0.013, 0.231 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 49-68: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.830, -4.052, 0.022, 0.094 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 50-70: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.812, -4.401, 0.017, 0.082 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 51-75: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.862, -4.269, 0.014, 0.058 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 52-76: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.820, -4.081, 0.029, 0.073 [refine-failed]
ID 53-83: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.856, -4.276, 0.014, 0.050 82.822,  0.231, 29.774, -38.7, 57.7s
  Refinement failed; continuing search without refined metrics.
ID 54-85: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.861, -4.270, 0.014, 0.078 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 55-94: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.859, -4.273, 0.014, 0.094 [refine-failed]
Metrics: Wr=79.3783, R2=0.2936, Chi2=27.3493, score=-36.7808, accepted=False, E=-4.0129, dE=0.3882

Final refinement results: Wr=79.3783, R2=0.2936, Chi2=27.3493
Best structure saved to 0510/cifs/Match_Cl8Cs5IS4U2_71.cif

[Pair 5/6] vol=1472.0 Å³, spg=71, dims=  10.824     7.737    17.577: 1 WP choices.
WP #1: spg=71, count=1, dof=9, n_wps=7, wyckoff=[['8m', '8l'], ['8l', '2b'], ['2a'], ['8n'], ['4i']]
ID 56-3: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.804, -3.325, 0.028, 0.063 81.953,  0.247, 29.152, -38.2, 58.4s
ID 57-19: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.808, -4.059, 0.019, 0.079 82.951,  0.229, 29.866, -38.8, 55.4s
ID 58-22: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.763, -3.877, 0.031, 0.067
ID 59-31: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.785, -3.926, 0.023, 0.080 85.696,  0.177, 31.876, -40.4, 43.6s
ID 60-48: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.808, -4.059, 0.019, 0.060 83.079,  0.226, 29.959, -38.9, 46.5s
ID 61-51: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.750, -3.859, 0.027, 0.087
ID 62-55: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.761, -3.878, 0.030, 0.086
ID 63-60: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.800, -3.410, 0.033, 0.056 81.410,  0.257, 28.767, -37.9, 54.9s
  Refinement failed; continuing search without refined metrics.
ID 64-62: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.789, -3.926, 0.022, 0.080 [refine-failed]
ID 65-68: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.797, -2.918, 0.009, 0.052 84.056,  0.208, 30.668, -39.4, 46.0s
  Refinement failed; continuing search without refined metrics.
ID 66-69: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.804, -3.325, 0.027, 0.091 [refine-failed]
ID 67-70: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.753, -3.588, 0.030, 0.119
  Refinement failed; continuing search without refined metrics.
ID 68-73: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.813, -4.056, 0.019, 0.091 [refine-failed]
ID 69-74: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.737, -3.855, 0.026, 0.094
ID 70-83: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.816, -3.975, 0.024, 0.096 87.087,  0.150, 32.919, -41.2, 57.3s
  Refinement failed; continuing search without refined metrics.
ID 71-85: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.792, -4.452, 0.013, 0.076 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 72-94: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.808, -4.057, 0.020, 0.091 [refine-failed]

[Pair 6/6] vol=1472.0 Å³, spg=71, dims=   7.737    10.824    17.577: 1 WP choices.
WP #1: spg=71, count=1, dof=9, n_wps=7, wyckoff=[['8m', '8l'], ['8l', '2b'], ['2a'], ['8n'], ['4i']]
ID 73-3: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.870, -4.177, 0.007, 0.064 64.228,  0.538, 17.906, -28.5, 14.2s
ID 74-19: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.825, -4.240, 0.009, 0.091 66.902,  0.498, 19.428, -29.9, 11.8s
  Refinement failed; continuing search without refined metrics.
ID 75-20: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.816, -4.061, 0.016, 0.071 [refine-failed]
ID 76-22: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.866, -4.151, 0.012, 0.243 64.149,  0.539, 17.862, -28.4, 13.6s
ID 77-24: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.961, -4.567, 0.006, 0.069  3.471,  0.999,  0.052, 0.1, 6.3s [best-energy-ok]
ID 78-29: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.865, -4.220, 0.007, 0.094 64.604,  0.532, 18.116, -28.7, 5.1s
ID 79-31: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.865, -4.159, 0.001, 0.213 69.713,  0.455, 21.095, -31.4, 47.6s
ID 80-48: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.871, -4.221, 0.006, 0.089 62.548,  0.561, 16.981, -27.6, 5.8s
ID 81-49: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.853, -4.234, 0.015, 0.082 67.645,  0.487, 19.861, -30.3, 7.4s
ID 82-55: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.799, -4.216, 0.012, 0.099 79.456,  0.292, 27.403, -36.8, 40.6s
ID 83-59: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.959, -3.918, 0.003, 0.229 21.428,  0.949,  1.993, -7.5, 7.6s
ID 84-62: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.961, -4.051, 0.010, 0.069 30.828,  0.893,  4.125, -11.8, 17.7s
ID 85-69: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.866, -4.176, 0.007, 0.045 64.276,  0.537, 17.933, -28.5, 4.5s
ID 86-75: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.855, -4.237, 0.013, 0.087 68.407,  0.475, 20.312, -30.7, 6.2s
ID 87-76: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.986, -4.635, 0.001, 0.265  3.481,  0.999,  0.053, 0.1, 7.2s
ID 88-85: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.988, -4.640, 0.001, 0.071  3.480,  0.999,  0.053, 0.1, 7.0s
ID 89-94: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.858, -4.235, 0.014, 0.075 67.389,  0.491, 19.712, -30.2, 7.1s
ID 90-99: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.880, -4.165, 0.006, 0.190 63.227,  0.552, 17.352, -27.9, 4.2s
  Refinement failed; continuing search without refined metrics.
ID 91-104: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.919, -4.294, 0.009, 0.092 [refine-failed]
ID 92-109: * 40  12   71 Immm           3.79 8m 8l 8l 2b 2a 8n 4i ,  vol=1472.0 Å³ 0.952, -4.540, 0.001, 0.403  3.471,  0.999,  0.052, 0.1, 14.2s
Metrics: Wr=3.4709, R2=0.9986, Chi2=0.0523, score=0.0992, accepted=True, E=-4.5674, dE=0.0729
Early stop: excellent solution found.

Final refinement results: Wr=3.4709, R2=0.9986, Chi2=0.0523
Best structure saved to 0510/cifs/Match_Cl8Cs5IS4U2_71.cif
Accepted solution: spg=71, Wr=3.4709, R2=0.9986, Chi2=0.0523, score=0.0992, E=-4.5674, dE=0.0729, 
Good fit found early: spg=71, R2=0.9986, Chi2=0.0523, dE_global=0.0729. Stopping search after pair 6/6 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 0m 42.2s
  2) Structure inference: 1h 10m 09.2s
  Total: 1h 10m 51.4s
Best solution: spg=71, Wr=3.4709, R2=0.9986, Chi2=0.0523, score=0.0992, E=-4.5674, dE=0.0729, 
Return best result in spg=71.
Best inferred-SG score observed: 0.0992