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LaRe2Si2_74

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaLaRe2Si2
Crystal Systemorthorhombic
Input SG74
Solved SG5
R20.9986
Chi20.0159
Rwp/Wr3.6449
Statusaccepted
Valid Structures91
Candidates101
Total Time1h 26m 28.6s
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Search Details

Phase 1 SGs53
Phase 2 Pairs31
Refined Structures29
Refine Failures17
Reached maximum structure limit and Stop further generation.
Log Preview

ID 19-35: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.583, -7.865, 0.085, 0.083
ID 20-36: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.618, -8.065, 0.085, 0.081
ID 21-37: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.627, -8.158, 0.036, 0.094
ID 22-38: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.634, -8.475, 0.021, 0.031
ID 23-39: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.794, -8.050, 0.045, 0.051 62.669,  0.592,  4.703, -25.1, 56.7s
ID 24-46: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.708, -8.383, 0.022, 0.086 78.482,  0.361,  7.376, -32.3, 37.1s
ID 25-47: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.911, -8.282, 0.021, 0.091 56.807,  0.665,  3.864, -22.5, 55.9s
ID 26-49: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.690, -8.408, 0.024, 0.097
ID 27-50: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.588, -8.056, 0.081, 0.090
ID 28-51: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.461, -6.888, 0.138, 0.040
ID 29-52: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.580, -8.013, 0.069, 0.098
ID 30-54: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.806, -8.405, 0.016, 0.050 61.945,  0.602,  4.595, -24.8, 43.5s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 31-57: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.903, -8.282, 0.024, 0.071 [refine-failed]
ID 32-58: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.988, -8.676, 0.008, 0.079  8.395,  0.993,  0.084, -1.9, 16.9s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 33-60: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.868, -8.146, 0.023, 0.093 [refine-failed]
ID 34-62: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.886, -8.221, 0.061, 0.091 75.962,  0.401,  6.910, -31.2, 59.0s
ID 35-63: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.515, -8.079, 0.028, 0.084
ID 36-64: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.531, -7.948, 0.059, 0.077
ID 37-67: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.669, -8.456, 0.015, 0.089
  Refinement failed; continuing search without refined metrics.
ID 38-68: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.800, -8.378, 0.005, 0.072 [refine-failed]
ID 39-70: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.705, -8.357, 0.064, 0.069 80.156,  0.333,  7.694, -33.1, 44.5s
  Refinement failed; continuing search without refined metrics.
ID 40-71: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.847, -8.047, 0.110, 0.089 [refine-failed]
ID 41-72: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.782, -8.307, 0.023, 0.082 64.226,  0.572,  4.940, -25.8, 45.5s
  Refinement failed; continuing search without refined metrics.
ID 42-73: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.871, -8.223, 0.063, 0.072 [refine-failed]
ID 43-74: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.894, -8.023, 0.034, 0.081 36.542,  0.861,  1.599, -13.6, 51.4s
ID 44-76: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.824, -8.217, 0.015, 0.051 56.280,  0.671,  3.793, -22.3, 58.3s
ID 45-77: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.753, -8.282, 0.082, 0.067 75.958,  0.401,  6.909, -31.2, 12.8s
ID 46-78: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.710, -8.070, 0.011, 0.067
ID 47-80: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.772, -7.960, 0.021, 0.070
ID 48-84: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.670, -8.081, 0.028, 0.081
ID 49-85: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.584, -0.114, 0.080, 0.458
ID 50-88: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.499, -6.543, 0.090, 0.080
  Refinement failed; continuing search without refined metrics.
ID 51-89: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.874, -8.223, 0.063, 0.074 [refine-failed]
ID 52-90: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.870, -8.327, 0.036, 0.068 61.452,  0.608,  4.522, -24.6, 41.4s
ID 53-93: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.535, -8.055, 0.089, 0.079
ID 54-95: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.495, -8.144, 0.035, 0.075
ID 55-96: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.552, -8.094, 0.083, 0.091
ID 56-97: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.731, -8.226, 0.007, 0.062 71.207,  0.474,  6.072, -29.0, 35.6s
ID 57-98: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.601, -7.523, 0.095, 0.052
ID 58-99: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.989, -8.680, 0.008, 0.089  3.675,  0.999,  0.016, 0.0, 7.1s [best-energy-ok]
ID 59-101: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.710, -8.382, 0.019, 0.067 78.373,  0.362,  7.356, -32.3, 24.0s
ID 60-102: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.504, -0.599, 0.088, 0.295
  Refinement failed; continuing search without refined metrics.
ID 61-103: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.876, -7.846, 0.013, 0.090 [refine-failed]
ID 62-104: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.561, -7.367, 0.084, 0.069
ID 63-106: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.446, -7.479, 0.072, 0.076
ID 64-107: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.611, -7.442, 0.013, 0.079
ID 65-108: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.704, -8.407, 0.025, 0.085 79.377,  0.346,  7.545, -32.7, 24.4s
ID 66-110: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.681, -8.003, 0.016, 0.091
ID 67-111: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.710, -8.098, 0.105, 0.067
  Refinement failed; continuing search without refined metrics.
ID 68-116: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.876, -8.286, 0.021, 0.088 [refine-failed]
ID 69-117: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.550, -0.296, 0.054, 0.345
ID 70-118: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.855, -8.215, 0.078, 0.089 52.554,  0.713,  3.307, -20.6, 48.4s
  Refinement failed; continuing search without refined metrics.
ID 71-120: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.825, -8.217, 0.014, 0.064 [refine-failed]
ID 72-122: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.989, -8.680, 0.007, 0.085 13.342,  0.982,  0.213, -3.9, 13.2s
ID 73-123: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.520, -8.080, 0.027, 0.075
  Refinement failed; continuing search without refined metrics.
ID 74-127: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.809, -8.301, 0.028, 0.090 [refine-failed]
ID 75-131: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.989, -8.677, 0.008, 0.073  8.449,  0.993,  0.085, -1.9, 18.1s
ID 76-136: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.988, -8.680, 0.007, 0.091  3.647,  0.999,  0.016, 0.0, 7.8s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 77-137: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.836, -7.862, 0.044, 0.079 [refine-failed]
ID 78-138: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.550, -8.063, 0.034, 0.083
ID 79-139: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.514, -7.839, 0.126, 0.090
ID 80-140: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.542, -0.303, 0.146, 0.304
ID 81-142: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.451, -8.068, 0.051, 0.070
ID 82-143: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.654, -7.946, 0.108, 0.059
ID 83-145: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.641, 0.656, 0.020, 0.310
ID 84-149: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.988, -8.676, 0.007, 0.067 15.542,  0.975,  0.289, -4.8, 14.5s
  Refinement failed; continuing search without refined metrics.
ID 85-151: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.905, -8.239, 0.025, 0.094 [refine-failed]
ID 86-152: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.668, -7.905, 0.003, 0.080
ID 87-154: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.921, -8.251, 0.001, 0.073 27.283,  0.923,  0.891, -9.7, 17.3s
ID 88-155: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.506, -8.071, 0.093, 0.062
ID 89-158: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.988, -8.678, 0.007, 0.098  3.645,  0.999,  0.016, 0.0, 7.4s [best-energy-ok]
ID 90-159: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ 0.808, -8.405, 0.015, 0.073 61.658,  0.605,  4.553, -24.7, 46.2s
ID 91-161: * 20  19    5 C2            10.04 4c 4c 4c 4c 4c ,  vol=375.5 Å³ nan, -2.222, 0.000, 0.000
Metrics: Wr=3.6449, R2=0.9986, Chi2=0.0159, score=0.0368, accepted=True, E=-8.6784, dE=0.0019
Early stop: excellent solution found.

Final refinement results: Wr=3.6449, R2=0.9986, Chi2=0.0159
Best structure saved to 0510/cifs/Match_LaRe2Si2_5.cif
Accepted solution: spg=5, Wr=3.6449, R2=0.9986, Chi2=0.0159, score=0.0368, E=-8.6784, dE=0.0019, 
Good fit found early: spg=5, R2=0.9986, Chi2=0.0159, dE_global=0.0019. Stopping search after pair 2/31 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 8m 58.5s
  2) Structure inference: 1h 17m 30.1s
  Total: 1h 26m 28.6s
Best solution: spg=5, Wr=3.6449, R2=0.9986, Chi2=0.0159, score=0.0368, E=-8.6784, dE=0.0019, 
Return best result in spg=5.
Best inferred-SG score observed: 0.0368