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CePd2Sn4_63

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCePd2Sn4
Crystal Systemorthorhombic
Input SG63
Solved SG9
R20.9986
Chi20.0179
Rwp/Wr3.6765
Statusaccepted
Valid Structures129
Candidates147
Total Time1h 42m 26.1s
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Search Details

Phase 1 SGs51
Phase 2 Pairs70
Refined Structures110
Refine Failures8
Reached maximum structure limit and Stop further generation.
Log Preview

ID 49-70: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.908, -5.134, 0.011, 0.072 [refine-failed]
ID 50-71: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.658, -5.027, 0.024, 0.054
ID 51-72: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.986, -5.182, 0.006, 0.068  3.732,  0.999,  0.018, 0.0, 14.8s
ID 52-77: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.644, -5.100, 0.017, 0.071
ID 53-80: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.841, -5.066, 0.005, 0.077 69.191,  0.501,  6.343, -28.2, 4.5s
ID 54-82: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.830, -5.095, 0.006, 0.072 69.929,  0.490,  6.479, -28.5, 4.8s
ID 55-83: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.860, -5.133, 0.015, 0.075 61.740,  0.603,  5.050, -24.8, 22.6s
ID 56-85: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.875, -5.084, 0.004, 0.087 68.274,  0.514,  6.176, -27.8, 35.2s
ID 57-86: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.879, -5.014, 0.003, 0.067 78.302,  0.361,  8.123, -32.4, 4.0s
ID 58-87: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.794, -4.998, 0.023, 0.073 81.829,  0.302,  8.871, -34.1, 4.2s
ID 59-88: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.876, -5.041, 0.010, 0.075 75.417,  0.407,  7.535, -31.1, 29.6s
ID 60-90: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.741, -5.065, 0.001, 0.074 84.734,  0.252,  9.512, -35.4, 4.0s
ID 61-91: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.880, -4.996, 0.020, 0.084 80.160,  0.330,  8.513, -33.3, 3.2s
ID 62-93: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.853, -5.007, 0.003, 0.064 63.473,  0.580,  5.338, -25.6, 17.8s
ID 63-94: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.671, -4.979, 0.050, 0.065
ID 64-95: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.822, -5.064, 0.003, 0.088 79.183,  0.347,  8.307, -32.8, 2.4s
  Refinement failed; continuing search without refined metrics.
ID 65-96: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.906, -4.977, 0.038, 0.086 [refine-failed]
ID 66-97: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.766, -5.010, 0.023, 0.090 82.501,  0.291,  9.017, -34.4, 9.8s
ID 67-99: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.763, -5.068, 0.021, 0.088 80.443,  0.326,  8.573, -33.4, 3.0s
ID 68-100: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.773, -5.069, 0.022, 0.058 77.170,  0.379,  7.890, -31.9, 4.3s
ID 69-101: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.752, -5.068, 0.020, 0.085 79.689,  0.338,  8.413, -33.1, 2.2s
ID 70-103: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.921, -5.135, 0.006, 0.085  3.947,  0.998,  0.021, -0.1, 58.7s
ID 71-105: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.875, -5.135, 0.015, 0.075 58.845,  0.639,  4.588, -23.5, 12.9s
ID 72-106: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.990, -5.181, 0.006, 0.093  3.721,  0.999,  0.018, 0.0, 7.5s
ID 73-107: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.785, -5.007, 0.007, 0.082 81.134,  0.314,  8.721, -33.7, 2.2s
ID 74-110: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.666, -5.019, 0.020, 0.079
ID 75-111: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.931, -5.042, 0.004, 0.093 57.449,  0.656,  4.372, -22.9, 2.7s
ID 76-112: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.704, -4.988, 0.034, 0.090 89.311,  0.169, 10.567, -37.6, 2.8s
ID 77-113: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.990, -5.183, 0.006, 0.052  3.691,  0.999,  0.018, 0.0, 8.0s
ID 78-114: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.883, -5.013, 0.002, 0.071 78.328,  0.361,  8.128, -32.4, 2.9s
ID 79-115: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.788, -5.106, 0.009, 0.060 87.996,  0.193, 10.259, -37.0, 5.5s
ID 80-116: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.772, -4.963, 0.015, 0.096 85.426,  0.240,  9.668, -35.7, 2.2s
ID 81-118: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.924, -5.135, 0.009, 0.073  3.872,  0.998,  0.020, -0.1, 50.4s
ID 82-121: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.925, -5.103, 0.001, 0.086  4.215,  0.998,  0.024, -0.2, 6.8s
ID 83-122: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.840, -5.064, 0.003, 0.071 71.317,  0.470,  6.738, -29.2, 2.7s
ID 84-123: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.600, -5.112, 0.009, 0.048
ID 85-124: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.855, -5.029, 0.006, 0.079 78.865,  0.352,  8.240, -32.7, 3.3s
ID 86-125: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.827, -5.041, 0.005, 0.084 76.734,  0.386,  7.801, -31.7, 10.8s
ID 87-126: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.829, -5.010, 0.008, 0.072 78.729,  0.354,  8.212, -32.6, 2.3s
ID 88-127: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.892, -5.058, 0.009, 0.075 71.849,  0.462,  6.839, -29.4, 5.3s
ID 89-130: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.990, -5.182, 0.006, 0.077  3.698,  0.999,  0.018, 0.0, 7.5s
ID 90-132: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.663, -4.874, 0.044, 0.354
ID 91-134: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.849, -5.019, 0.002, 0.094 81.748,  0.304,  8.854, -34.0, 2.9s
ID 92-135: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.858, -5.079, 0.004, 0.093 67.336,  0.527,  6.007, -27.3, 5.2s
ID 93-136: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.796, -5.046, 0.009, 0.097 85.061,  0.246,  9.586, -35.6, 3.0s
ID 94-137: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.314, 2.000, 0.105, 0.450
ID 95-138: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.915, -5.014, 0.000, 0.078 71.099,  0.473,  6.697, -29.1, 3.3s
ID 96-139: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.926, -5.053, 0.004, 0.072 62.057,  0.599,  5.102, -24.9, 3.8s
ID 97-140: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.851, -5.053, 0.022, 0.063 67.446,  0.526,  6.027, -27.4, 4.1s
ID 98-144: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.879, -5.023, 0.009, 0.068 79.942,  0.334,  8.467, -33.2, 2.6s
ID 99-145: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.933, -5.136, 0.006, 0.075  3.870,  0.998,  0.020, -0.1, 27.9s
ID 100-146: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.703, -5.037, 0.018, 0.079 86.085,  0.228,  9.818, -36.1, 12.4s
ID 101-149: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.927, -5.097, 0.001, 0.078  4.119,  0.998,  0.022, -0.2, 8.5s
ID 102-150: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.842, -4.979, 0.023, 0.081 75.681,  0.403,  7.588, -31.2, 10.4s
  Refinement failed; continuing search without refined metrics.
ID 103-151: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.815, -5.109, 0.010, 0.072 [refine-failed]
ID 104-152: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.814, -5.024, 0.011, 0.087 84.732,  0.252,  9.512, -35.4, 10.6s
ID 105-154: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.866, -4.981, 0.011, 0.094 82.017,  0.299,  8.912, -34.1, 2.7s
ID 106-155: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.760, -4.973, 0.028, 0.034 85.091,  0.245,  9.592, -35.6, 3.6s
ID 107-156: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.796, -5.067, 0.013, 0.078 84.799,  0.251,  9.527, -35.4, 1.8s
ID 108-157: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.883, -5.040, 0.011, 0.062 74.351,  0.424,  7.324, -30.6, 4.1s
ID 109-158: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.787, -5.067, 0.023, 0.074 74.511,  0.421,  7.355, -30.6, 2.6s
ID 110-159: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.853, -4.958, 0.021, 0.090 78.179,  0.363,  8.097, -32.3, 3.0s
ID 111-162: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.953, -5.146, 0.003, 0.045 13.432,  0.981,  0.239, -3.9, 9.9s
ID 112-164: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.874, -5.136, 0.015, 0.050 60.090,  0.624,  4.784, -24.1, 20.4s
ID 113-167: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.923, -5.058, 0.007, 0.083 51.072,  0.728,  3.456, -20.0, 10.9s
ID 114-168: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.837, -4.955, 0.027, 0.082 78.903,  0.351,  8.248, -32.7, 19.4s
  Refinement failed; continuing search without refined metrics.
ID 115-170: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.728, -5.063, 0.016, 0.076 [refine-failed]
ID 116-171: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.902, -5.134, 0.012, 0.063 50.339,  0.736,  3.357, -19.7, 20.5s
ID 117-172: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.858, -5.083, 0.005, 0.087 67.131,  0.530,  5.971, -27.3, 2.9s
ID 118-173: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.798, -5.076, 0.015, 0.076 78.472,  0.358,  8.158, -32.5, 3.6s
ID 119-175: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.913, -5.022, 0.007, 0.069 73.775,  0.433,  7.211, -30.3, 3.1s
ID 120-178: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.805, -5.010, 0.016, 0.067 86.446,  0.221,  9.900, -36.2, 2.2s
ID 121-179: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.782, -5.004, 0.007, 0.095 81.238,  0.312,  8.744, -33.8, 2.0s
ID 122-180: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.830, -5.040, 0.002, 0.081 74.054,  0.428,  7.265, -30.4, 2.3s
ID 123-184: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.916, -5.122, 0.001, 0.056 52.709,  0.710,  3.681, -20.8, 2.5s
  Refinement failed; continuing search without refined metrics.
ID 124-185: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.799, -5.006, 0.019, 0.059 [refine-failed]
ID 125-187: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.938, -5.138, 0.008, 0.074  3.869,  0.998,  0.020, -0.1, 15.2s
ID 126-188: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.910, -5.101, 0.001, 0.078 50.333,  0.736,  3.356, -19.7, 3.4s
ID 127-190: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.833, -5.016, 0.026, 0.093 69.631,  0.495,  6.423, -28.4, 15.0s
ID 128-193: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ 0.829, -5.038, 0.019, 0.067 74.598,  0.420,  7.373, -30.7, 4.8s
ID 129-197: * 28  25    9 Cc             8.44 4a 4a 4a 4a 4a 4a 4a ,  vol=651.6 Å³ nan, -1.430, 0.000, 0.000
Metrics: Wr=3.6765, R2=0.9986, Chi2=0.0179, score=0.0237, accepted=True, E=-5.1827, dE=0.0004
Early stop: excellent solution found.

Final refinement results: Wr=3.6765, R2=0.9986, Chi2=0.0179
Best structure saved to 0510/cifs/Match_CePd2Sn4_9.cif
Accepted solution: spg=9, Wr=3.6765, R2=0.9986, Chi2=0.0179, score=0.0237, E=-5.1827, dE=0.0004, 
Good fit found early: spg=9, R2=0.9986, Chi2=0.0179, dE_global=0.0004. Stopping search after pair 1/70 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 6m 54.0s
  2) Structure inference: 1h 35m 32.1s
  Total: 1h 42m 26.1s
Best solution: spg=9, Wr=3.6765, R2=0.9986, Chi2=0.0179, score=0.0237, E=-5.1827, dE=0.0004, 
Return best result in spg=9.
Best inferred-SG score observed: 0.0237