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CsFe2Se3_63

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCsFe2Se3
Crystal Systemorthorhombic
Input SG63
Solved SG9
R20.9982
Chi20.017
Rwp/Wr4.1592
Statusaccepted
Valid Structures141
Candidates208
Total Time1h 59m 37.4s
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Search Details

Phase 1 SGs51
Phase 2 Pairs66
Refined Structures83
Refine Failures39
Reached maximum structure limit and Stop further generation.
Log Preview

ID 79-79: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.888, -4.882, 0.009, 0.079 [refine-failed]
ID 80-80: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.976, -4.905, 0.001, 0.092 10.120,  0.989,  0.101, -2.6, 16.6s
ID 81-81: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.949, -4.923, 0.007, 0.075 13.646,  0.981,  0.183, -4.0, 13.7s
  Refinement failed; continuing search without refined metrics.
ID 82-82: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.826, -5.145, 0.008, 0.094 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 83-83: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.917, -5.067, 0.011, 0.062 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 84-84: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.966, -5.066, 0.003, 0.070 [refine-failed]
ID 85-85: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.685, -4.635, 0.018, 0.079
ID 86-86: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.952, -4.962, 0.001, 0.061 12.387,  0.984,  0.151, -3.5, 16.6s
ID 87-87: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.988, -5.246, 0.001, 0.085  4.186,  0.998,  0.017, -0.2, 7.2s
  Refinement failed; continuing search without refined metrics.
ID 88-88: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.861, -5.028, 0.013, 0.100 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 89-90: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.913, -5.040, 0.014, 0.071 [refine-failed]
ID 90-91: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.965, -5.067, 0.001, 0.075 12.672,  0.983,  0.158, -3.6, 22.2s
  Refinement failed; continuing search without refined metrics.
ID 91-93: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.961, -5.068, 0.003, 0.095 [refine-failed]
ID 92-94: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.813, -5.031, 0.016, 0.095 93.941,  0.087,  8.695, -39.2, 11.9s
ID 93-96: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.739, -4.762, 0.017, 0.072 93.158,  0.103,  8.551, -38.8, 35.5s
ID 94-97: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.909, -5.015, 0.013, 0.078 62.754,  0.593,  3.880, -25.0, 10.2s
  Refinement failed; continuing search without refined metrics.
ID 95-99: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.876, -5.021, 0.012, 0.069 [refine-failed]
ID 96-100: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.903, -4.841, 0.003, 0.089 60.437,  0.622,  3.599, -24.0, 20.5s
ID 97-101: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.986, -5.246, 0.002, 0.069  4.192,  0.998,  0.017, -0.2, 7.1s
  Refinement failed; continuing search without refined metrics.
ID 98-102: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.851, -4.727, 0.014, 0.069 [refine-failed]
ID 99-103: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.724, -4.715, 0.013, 0.076
  Refinement failed; continuing search without refined metrics.
ID 100-104: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.859, -5.058, 0.009, 0.237 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 101-105: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.901, -5.065, 0.011, 0.062 [refine-failed]
ID 102-106: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.886, -4.844, 0.014, 0.088 91.597,  0.132,  8.267, -38.1, 10.5s
ID 103-108: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.715, -4.691, 0.018, 0.081
ID 104-109: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.876, -4.785, 0.001, 0.062 70.816,  0.481,  4.941, -28.6, 48.1s
ID 105-110: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.987, -5.244, 0.002, 0.083  4.183,  0.998,  0.017, -0.2, 7.3s
ID 106-111: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.873, -4.958, 0.006, 0.078 72.959,  0.450,  5.245, -29.6, 55.4s
ID 107-113: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.950, -4.923, 0.007, 0.079 15.323,  0.976,  0.231, -4.7, 14.5s
  Refinement failed; continuing search without refined metrics.
ID 108-114: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.963, -5.068, 0.003, 0.082 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 109-115: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.829, -4.916, 0.015, 0.073 [refine-failed]
ID 110-116: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.988, -5.245, 0.002, 0.060  4.183,  0.998,  0.017, -0.2, 12.8s
ID 111-117: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.907, -5.068, 0.013, 0.078 73.042,  0.448,  5.257, -29.6, 28.7s
  Refinement failed; continuing search without refined metrics.
ID 112-118: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.933, -4.975, 0.011, 0.070 [refine-failed]
ID 113-120: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.955, -4.919, 0.006, 0.078 15.183,  0.976,  0.227, -4.7, 22.8s
ID 114-122: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.989, -5.246, 0.002, 0.083  4.175,  0.998,  0.017, -0.2, 7.2s
ID 115-123: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.835, -4.744, 0.024, 0.090 91.519,  0.134,  8.253, -38.1, 30.0s
ID 116-124: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.934, -4.848, 0.016, 0.047 79.225,  0.351,  6.184, -32.4, 4.8s
  Refinement failed; continuing search without refined metrics.
ID 117-125: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.854, -5.142, 0.007, 0.083 [refine-failed]
ID 118-126: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.855, -4.826, 0.018, 0.097 82.547,  0.295,  6.714, -33.9, 19.9s
ID 119-127: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.949, -4.963, 0.000, 0.071 14.550,  0.978,  0.209, -4.4, 10.2s
ID 120-132: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.897, -5.066, 0.014, 0.089 79.707,  0.343,  6.260, -32.6, 11.2s
ID 121-133: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.665, -4.791, 0.019, 0.051
ID 122-134: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.988, -5.245, 0.002, 0.088  4.191,  0.998,  0.017, -0.2, 5.6s
ID 123-135: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.975, -4.905, 0.000, 0.093  9.792,  0.990,  0.094, -2.5, 12.4s
  Refinement failed; continuing search without refined metrics.
ID 124-137: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.822, -5.145, 0.008, 0.073 [refine-failed]
ID 125-138: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.931, -4.827, 0.004, 0.070 82.325,  0.299,  6.678, -33.8, 11.2s
ID 126-139: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.988, -5.246, 0.002, 0.082  4.184,  0.998,  0.017, -0.2, 6.9s
  Refinement failed; continuing search without refined metrics.
ID 127-140: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.962, -5.068, 0.004, 0.071 [refine-failed]
ID 128-141: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.989, -5.244, 0.002, 0.076  4.202,  0.998,  0.017, -0.2, 14.1s
  Refinement failed; continuing search without refined metrics.
ID 129-142: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.928, -4.729, 0.010, 0.031 [refine-failed]
ID 130-144: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.989, -5.246, 0.002, 0.039  4.189,  0.998,  0.017, -0.2, 16.5s
ID 131-145: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.779, -4.818, 0.018, 0.092 90.376,  0.155,  8.048, -37.5, 15.7s
  Refinement failed; continuing search without refined metrics.
ID 132-146: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.960, -5.068, 0.003, 0.053 [refine-failed]
ID 133-148: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.758, -4.892, 0.013, 0.080 89.460,  0.172,  7.885, -37.1, 11.2s
  Refinement failed; continuing search without refined metrics.
ID 134-149: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.982, -5.217, 0.005, 0.246 [refine-failed]
ID 135-150: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.953, -4.961, 0.001, 0.079 11.957,  0.985,  0.141, -3.3, 19.0s
ID 136-151: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.947, -4.961, 0.002, 0.070 21.323,  0.953,  0.448, -7.2, 12.0s
ID 137-152: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.939, -4.776, 0.011, 0.058 64.059,  0.576,  4.043, -25.6, 9.6s
  Refinement failed; continuing search without refined metrics.
ID 138-153: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.862, -5.067, 0.010, 0.053 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 139-154: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.847, -5.144, 0.008, 0.060 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 140-155: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.854, -5.141, 0.007, 0.080 [refine-failed]
ID 141-157: * 24  22    9 Cc             4.79 4a 4a 4a 4a 4a 4a ,  vol=667.3 Å³ 0.987, -5.246, 0.002, 0.084  4.194,  0.998,  0.017, -0.2, 13.7s
Metrics: Wr=4.1592, R2=0.9982, Chi2=0.0170, score=-0.1698, accepted=True, E=-5.2449, dE=0.0014
Early stop: excellent solution found.

Final refinement results: Wr=4.1592, R2=0.9982, Chi2=0.0170
Best structure saved to 0510/cifs/Match_CsFe2Se3_9.cif
Accepted solution: spg=9, Wr=4.1592, R2=0.9982, Chi2=0.0170, score=-0.1698, E=-5.2449, dE=0.0014, 
Good fit found early: spg=9, R2=0.9982, Chi2=0.0170, dE_global=0.0014. Stopping search after pair 5/66 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 6m 04.6s
  2) Structure inference: 1h 53m 32.8s
  Total: 1h 59m 37.4s
Best solution: spg=9, Wr=4.1592, R2=0.9982, Chi2=0.0170, score=-0.1698, E=-5.2449, dE=0.0014, 
Return best result in spg=9.
Best inferred-SG score observed: -0.1698