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Ba2Cu3LaO7_99

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBa2Cu3LaO7
Crystal Systemtetragonal
Input SG99
Solved SG99
R20.9985
Chi20.016
Rwp/Wr3.8201
Statusaccepted
Valid Structures84
Candidates42
Total Time42m 01.2s
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Search Details

Phase 1 SGs160
Phase 2 Pairs30
Refined Structures51
Refine Failures7
Reached maximum structure limit and Stop further generation.
Log Preview

ID 15-43: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.861, -5.241, 0.009, 0.181 [refine-failed]
ID 16-46: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.690, -5.484, 0.017, 0.058
ID 17-47: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.916, -5.736, 0.014, 0.094 25.101,  0.935,  0.689, -8.8, 33.3s
  Refinement failed; continuing search without refined metrics.
ID 18-49: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.907, -5.458, 0.003, 0.099 [refine-failed]
ID 19-50: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.755, -4.499, 0.028, 0.089
  Refinement failed; continuing search without refined metrics.
ID 20-52: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.906, -5.602, 0.036, 0.093 [refine-failed]
ID 21-53: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.412, -5.288, 0.022, 0.088
ID 22-65: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.623, -5.658, 0.006, 0.098
ID 23-67: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.939, -4.926, 0.002, 0.088 18.559,  0.965,  0.377, -6.1, 52.2s
ID 24-68: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.759, -5.256, 0.001, 0.098 70.596,  0.489,  5.449, -28.6, 6.9s
ID 25-71: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.635, -5.700, 0.010, 0.100
ID 26-73: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.736, -4.868, 0.080, 0.095
ID 27-74: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.744, -5.418, 0.028, 0.080 74.091,  0.438,  6.002, -30.2, 6.4s
ID 28-77: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.777, -5.697, 0.005, 0.095 66.957,  0.541,  4.902, -27.0, 7.6s
ID 29-78: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.699, -5.355, 0.001, 0.064
ID 30-82: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.766, -5.706, 0.014, 0.084 70.525,  0.490,  5.438, -28.6, 7.1s
ID 31-86: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.806, -5.434, 0.007, 0.098 62.969,  0.594,  4.336, -25.2, 9.8s
  Refinement failed; continuing search without refined metrics.
ID 32-93: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.901, -5.425, 0.009, 0.083 [refine-failed]
ID 33-97: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.524, -5.277, 0.011, 0.075
ID 34-100: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.949, -5.488, 0.013, 0.084 21.121,  0.954,  0.488, -7.1, 53.4s
ID 35-104: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.702, -5.484, 0.018, 0.084 81.150,  0.325,  7.200, -33.4, 7.4s
ID 36-105: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.554, -5.163, 0.007, 0.088
ID 37-111: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.960, -5.167, 0.009, 0.082 17.561,  0.968,  0.337, -5.6, 39.1s
ID 38-112: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.946, -5.585, 0.017, 0.095 19.404,  0.961,  0.412, -6.4, 58.9s
ID 39-113: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.968, -5.914, 0.014, 0.100 18.088,  0.966,  0.358, -5.9, 15.2s [best-energy-ok]
ID 40-115: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.971, -5.915, 0.014, 0.099 18.466,  0.965,  0.373, -6.0, 15.9s
ID 41-117: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.863, -5.361, 0.013, 0.100 56.112,  0.677,  3.443, -22.1, 13.3s
  Refinement failed; continuing search without refined metrics.
ID 42-122: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.947, -5.305, 0.007, 0.082 [refine-failed]
ID 43-124: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.773, -5.398, 0.011, 0.098
ID 44-125: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.809, -4.699, 0.017, 0.094 63.442,  0.588,  4.401, -25.4, 14.8s
ID 45-126: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.935, -5.563, 0.012, 0.076 20.677,  0.956,  0.467, -6.9, 46.7s
ID 46-127: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.698, -5.309, 0.029, 0.099
ID 47-128: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.825, -5.492, 0.033, 0.167 62.611,  0.598,  4.286, -25.0, 10.6s
ID 48-130: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.603, -5.437, 0.009, 0.206
ID 49-137: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.919, -5.550, 0.020, 0.094 21.780,  0.951,  0.519, -7.4, 60.0s
ID 50-138: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.963, -5.912, 0.016, 0.092 18.117,  0.966,  0.359, -5.9, 16.3s
ID 51-140: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.703, -5.574, 0.000, 0.085 76.488,  0.401,  6.397, -31.3, 10.6s
ID 52-141: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.934, -5.564, 0.013, 0.081 20.650,  0.956,  0.466, -6.9, 40.0s
  Refinement failed; continuing search without refined metrics.
ID 53-148: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.918, -5.620, 0.011, 0.093 [refine-failed]
ID 54-150: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.935, -5.348, 0.002, 0.294 20.042,  0.959,  0.439, -6.7, 52.9s
Metrics: Wr=18.0878, R2=0.9665, Chi2=0.3577, score=-5.8569, accepted=False, E=-5.9140, dE=0.0009

Final refinement results: Wr=18.0878, R2=0.9665, Chi2=0.3577
Best structure saved to 0510/cifs/Match_Ba2Cu3LaO7_99.cif

[Pair 5/30] vol=246.6 Å³, spg=99, dims=   5.648     7.731: 1 WP choices.
WP #1: spg=99, count=1, dof=10, n_wps=10, wyckoff=[['1b', '1b'], ['1a', '1a', '1a'], ['1b'], ['2c', '2c', '2c', '1a']]
ID 55-6: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.618, -4.060, 0.010, 0.099
ID 56-14: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.601, -4.091, 0.002, 0.165
ID 57-37: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.613, -4.093, 0.006, 0.097
ID 58-38: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.607, -4.088, 0.001, 0.092
ID 59-65: * 13  12   99 P4mm           4.82 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=246.6 Å³ 0.597, -4.091, 0.002, 0.079

[Pair 6/30] vol=185.0 Å³, spg=99, dims=   3.994    11.600: 1 WP choices.
WP #1: spg=99, count=1, dof=10, n_wps=10, wyckoff=[['1b', '1b'], ['1a', '1a', '1a'], ['1b'], ['2c', '2c', '2c', '1a']]
ID 60-1: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.793, -5.646, 0.046, 0.093 71.076,  0.482,  5.524, -28.8, 13.9s
ID 61-4: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.736, -5.508, 0.088, 0.093 83.457,  0.286,  7.616, -34.5, 18.5s
ID 62-6: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.954, -5.480, 0.058, 0.085  4.074,  0.998,  0.018, -0.1, 3.5s
ID 63-8: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.988, -6.043, 0.001, 0.098  3.886,  0.998,  0.017, -0.1, 2.7s [best-energy-ok]
ID 64-24: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.988, -6.043, 0.002, 0.098  3.825,  0.999,  0.016, -0.0, 2.9s [best-energy-ok]
ID 65-26: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.869, -5.556, 0.031, 0.097 56.288,  0.675,  3.464, -22.2, 1.9s
ID 66-27: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.948, -5.425, 0.049, 0.081  3.876,  0.998,  0.016, -0.1, 3.1s
ID 67-31: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.820, -3.244, 0.020, 0.353 87.440,  0.217,  8.360, -36.3, 1.7s
ID 68-37: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.751, -5.388, 0.070, 0.088
ID 69-38: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.947, -5.381, 0.070, 0.086  3.979,  0.998,  0.017, -0.1, 3.1s
ID 70-41: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.963, -5.589, 0.050, 0.085  3.944,  0.998,  0.017, -0.1, 2.7s
ID 71-46: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.964, -5.589, 0.049, 0.096  3.992,  0.998,  0.017, -0.1, 3.2s
ID 72-47: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.793, -5.646, 0.047, 0.074 77.910,  0.378,  6.637, -31.9, 7.0s
ID 73-53: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.733, -5.508, 0.088, 0.091
ID 74-67: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.699, -4.843, 0.099, 0.098
ID 75-71: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.795, -5.646, 0.047, 0.098 77.285,  0.388,  6.531, -31.6, 13.5s
ID 76-77: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.748, -5.670, 0.042, 0.096 81.178,  0.325,  7.205, -33.4, 2.8s
ID 77-78: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.970, -5.374, 0.040, 0.080  3.869,  0.998,  0.016, -0.1, 2.9s
ID 78-80: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.987, -5.990, 0.005, 0.097  3.820,  0.999,  0.016, -0.0, 4.1s [best-energy-ok]
ID 79-82: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.789, -5.646, 0.046, 0.097 74.115,  0.437,  6.006, -30.2, 2.1s
ID 80-85: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.618, -5.233, 0.142, 0.095
ID 81-86: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.956, -5.480, 0.059, 0.061  3.975,  0.998,  0.017, -0.1, 3.2s
ID 82-91: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.987, -5.990, 0.006, 0.099  3.856,  0.998,  0.016, -0.0, 3.2s
ID 83-97: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.604, -4.738, 0.093, 0.098
ID 84-100: * 13  12   99 P4mm           6.43 1b 1b 1a 1a 1a 1b 2c 2c 2c 1a ,  vol=185.0 Å³ 0.922, -5.498, 0.017, 0.079  9.470,  0.991,  0.098, -2.3, 3.3s
Metrics: Wr=3.8201, R2=0.9985, Chi2=0.0160, score=-0.0335, accepted=True, E=-5.9904, dE=0.0524
Early stop: excellent solution found.

Final refinement results: Wr=3.8201, R2=0.9985, Chi2=0.0160
Best structure saved to 0510/cifs/Match_Ba2Cu3LaO7_99.cif
Accepted solution: spg=99, Wr=3.8201, R2=0.9985, Chi2=0.0160, score=-0.0335, E=-5.9904, dE=0.0524, 
Good fit found early: spg=99, R2=0.9985, Chi2=0.0160, dE_global=0.0524. Stopping search after pair 6/30 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 5m 51.4s
  2) Structure inference: 36m 09.8s
  Total: 42m 01.2s
Best solution: spg=99, Wr=3.8201, R2=0.9985, Chi2=0.0160, score=-0.0335, E=-5.9904, dE=0.0524, 
Return best result in spg=99.
Best inferred-SG score observed: -0.0335