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BRuTa_51

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBRuTa
Crystal Systemorthorhombic
Input SG51
Solved SG51
R20.9985
Chi20.0235
Rwp/Wr3.8208
Statusaccepted
Valid Structures88
Candidates52
Total Time42m 41.3s
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Search Details

Phase 1 SGs52
Phase 2 Pairs12
Refined Structures51
Refine Failures3
Reached maximum structure limit and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 22-54: * 18  12   51 Pmma          13.12 4i 2e 4j 2e 4j 2f ,  vol=222.4 Å³ 0.779, -9.481, 0.112, 0.088 [refine-failed]
ID 23-58: * 18  12   51 Pmma          13.12 4i 2e 4j 2e 4j 2f ,  vol=222.4 Å³ 0.640, -9.374, 0.172, 0.095
ID 24-61: * 18  12   51 Pmma          13.12 4i 2e 4j 2e 4j 2f ,  vol=222.4 Å³ 0.630, -9.368, 0.102, 0.086
Metrics: Wr=74.1633, R2=0.4192, Chi2=8.8571, score=-30.8080, accepted=False, E=-9.4828, dE=0.0282

Final refinement results: Wr=74.1633, R2=0.4192, Chi2=8.8571
Best structure saved to 0510/cifs/Match_BRuTa_51.cif
WP #2: spg=51, count=2, dof=9, n_wps=6, wyckoff=[['4i', '2e'], ['4j', '2f'], ['4j', '2e']]
ID 25-2: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.754, -9.334, 0.167, 0.087 76.430,  0.383,  9.407, -31.9, 13.3s
ID 26-8: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.834, -9.499, 0.090, 0.081 67.128,  0.524,  7.256, -27.5, 49.5s [best-energy-ok]
ID 27-9: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.766, -9.500, 0.074, 0.067 82.127,  0.288, 10.861, -34.6, 7.4s
ID 28-10: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.670, -9.124, 0.177, 0.087
ID 29-16: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.531, -9.257, 0.108, 0.075
  Refinement failed; continuing search without refined metrics.
ID 30-21: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.832, -9.498, 0.089, 0.089 [refine-failed]
ID 31-22: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.628, -9.138, 0.230, 0.075
  Refinement failed; continuing search without refined metrics.
ID 32-24: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.702, -9.373, 0.113, 0.072 [refine-failed]
ID 33-26: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.761, -9.499, 0.075, 0.089 83.036,  0.272, 11.103, -35.0, 12.7s
ID 34-37: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.836, -9.499, 0.087, 0.060 66.881,  0.528,  7.203, -27.4, 8.8s [best-energy-ok]
ID 35-38: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.641, -9.138, 0.234, 0.045
ID 36-39: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.675, -9.289, 0.225, 0.086
ID 37-43: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.667, -9.071, 0.223, 0.081
ID 38-45: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.834, -9.498, 0.088, 0.067 67.589,  0.518,  7.356, -27.7, 16.0s
ID 39-49: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.679, -9.289, 0.226, 0.082
ID 40-50: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.764, -9.499, 0.076, 0.086 82.731,  0.277, 11.022, -34.9, 6.0s
ID 41-51: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.677, -9.289, 0.225, 0.049
ID 42-52: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.755, -9.323, 0.187, 0.070 85.481,  0.228, 11.767, -36.2, 6.1s
ID 43-58: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.703, -9.372, 0.113, 0.087 83.469,  0.264, 11.219, -35.2, 50.0s
ID 44-60: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.774, -9.499, 0.074, 0.085 81.537,  0.298, 10.706, -34.3, 6.0s
ID 45-64: * 18  12   51 Pmma          13.12 4i 2e 4j 2f 4j 2e ,  vol=222.4 Å³ 0.658, -8.583, 0.091, 0.095
Metrics: Wr=66.8811, R2=0.5276, Chi2=7.2031, score=-27.4016, accepted=False, E=-9.4987, dE=0.0123

Final refinement results: Wr=66.8811, R2=0.5276, Chi2=7.2031
Best structure saved to 0510/cifs/Match_BRuTa_51.cif
WP #3: spg=51, count=2, dof=9, n_wps=6, wyckoff=[['4j', '2e'], ['4i', '2e'], ['4j', '2f']]
ID 46-2: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.728, -9.479, 0.148, 0.084 87.035,  0.200, 12.198, -37.0, 1.6s [best-energy-ok]
ID 47-3: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.716, -9.218, 0.124, 0.090 65.792,  0.543,  6.970, -26.9, 2.7s
ID 48-7: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.731, -9.479, 0.147, 0.097 86.863,  0.203, 12.150, -36.9, 1.6s [best-energy-ok]
ID 49-8: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.736, -9.479, 0.147, 0.076 86.642,  0.207, 12.088, -36.8, 1.9s [best-energy-ok]
ID 50-9: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.951, -9.680, 0.025, 0.073 21.395,  0.952,  0.737, -7.3, 29.5s [best-energy-ok]
ID 51-10: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.947, -9.680, 0.024, 0.086 23.022,  0.944,  0.853, -8.0, 20.0s
ID 52-11: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.730, -9.479, 0.147, 0.092 86.750,  0.205, 12.119, -36.8, 1.5s
ID 53-14: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.950, -9.680, 0.024, 0.064 21.319,  0.952,  0.732, -7.2, 35.3s [best-energy-ok]
ID 54-16: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.828, -9.206, 0.114, 0.089 55.372,  0.676,  4.937, -22.1, 9.6s
ID 55-18: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.824, -9.211, 0.194, 0.091 77.277,  0.369,  9.616, -32.3, 3.7s
ID 56-21: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.927, -9.560, 0.081, 0.099 31.557,  0.895,  1.604, -11.6, 9.4s
ID 57-24: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.892, -8.911, 0.271, 0.098 66.610,  0.531,  7.145, -27.3, 4.0s
ID 58-26: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.819, -9.544, 0.126, 0.068 72.298,  0.448,  8.417, -29.9, 10.0s
ID 59-30: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.858, -9.543, 0.123, 0.089 68.218,  0.509,  7.494, -28.0, 8.3s
ID 60-32: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.954, -9.680, 0.025, 0.083 21.808,  0.950,  0.766, -7.5, 38.0s
ID 61-39: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.950, -9.680, 0.025, 0.077 20.683,  0.955,  0.689, -7.0, 32.0s [best-energy-ok]
ID 62-40: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.797, -9.340, 0.110, 0.093 72.768,  0.441,  8.527, -30.2, 12.4s
ID 63-43: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.712, -9.218, 0.121, 0.098 65.981,  0.540,  7.011, -27.0, 2.5s
ID 64-47: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.787, -9.341, 0.110, 0.078 73.145,  0.435,  8.616, -30.3, 12.0s
ID 65-49: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.913, -9.379, 0.176, 0.094 42.511,  0.809,  2.910, -16.4, 10.3s
ID 66-52: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.950, -9.680, 0.024, 0.078 19.949,  0.958,  0.641, -6.7, 32.5s [best-energy-ok]
ID 67-58: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.951, -9.680, 0.024, 0.086 21.745,  0.950,  0.761, -7.4, 30.4s
ID 68-60: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.924, -9.560, 0.081, 0.072 32.041,  0.892,  1.653, -11.8, 9.9s
ID 69-61: * 18  12   51 Pmma          13.12 4j 2e 4i 2e 4j 2f ,  vol=222.4 Å³ 0.528, -9.281, 0.136, 0.465
Metrics: Wr=19.9486, R2=0.9580, Chi2=0.6408, score=-6.6706, accepted=False, E=-9.6804, dE=0.0000

Final refinement results: Wr=19.9486, R2=0.9580, Chi2=0.6408
Best structure saved to 0510/cifs/Match_BRuTa_51.cif
WP #4: spg=51, count=2, dof=9, n_wps=6, wyckoff=[['4j', '2e'], ['4j', '2f'], ['4i', '2e']]
ID 70-2: * 18  12   51 Pmma          13.12 4j 2e 4j 2f 4i 2e ,  vol=222.4 Å³ 0.994, -9.884, 0.006, 0.097  3.823,  0.998,  0.024, -0.0, 10.6s [best-energy-ok]
ID 71-3: * 18  12   51 Pmma          13.12 4j 2e 4j 2f 4i 2e ,  vol=222.4 Å³ 0.849, -9.050, 0.198, 0.088 53.170,  0.701,  4.553, -21.1, 36.7s
ID 72-7: * 18  12   51 Pmma          13.12 4j 2e 4j 2f 4i 2e ,  vol=222.4 Å³ 0.784, -9.412, 0.104, 0.081 83.145,  0.270, 11.132, -35.1, 4.9s
ID 73-8: * 18  12   51 Pmma          13.12 4j 2e 4j 2f 4i 2e ,  vol=222.4 Å³ 0.774, -9.269, 0.132, 0.093
ID 74-9: * 18  12   51 Pmma          13.12 4j 2e 4j 2f 4i 2e ,  vol=222.4 Å³ 0.859, -9.585, 0.071, 0.161 64.114,  0.566,  6.619, -26.1, 12.8s
ID 75-10: * 18  12   51 Pmma          13.12 4j 2e 4j 2f 4i 2e ,  vol=222.4 Å³ 0.994, -9.884, 0.007, 0.078  3.821,  0.998,  0.024, -0.0, 3.9s [best-energy-ok]
ID 76-12: * 18  12   51 Pmma          13.12 4j 2e 4j 2f 4i 2e ,  vol=222.4 Å³ 0.919, -9.459, 0.125, 0.086  3.907,  0.998,  0.025, -0.1, 2.5s
ID 77-16: * 18  12   51 Pmma          13.12 4j 2e 4j 2f 4i 2e ,  vol=222.4 Å³ 0.840, -9.050, 0.197, 0.071 56.842,  0.659,  5.203, -22.8, 24.2s
ID 78-18: * 18  12   51 Pmma          13.12 4j 2e 4j 2f 4i 2e ,  vol=222.4 Å³ 0.733, -9.309, 0.216, 0.073
ID 79-19: * 18  12   51 Pmma          13.12 4j 2e 4j 2f 4i 2e ,  vol=222.4 Å³ 0.839, -9.049, 0.199, 0.073 56.764,  0.660,  5.189, -22.8, 32.3s
ID 80-23: * 18  12   51 Pmma          13.12 4j 2e 4j 2f 4i 2e ,  vol=222.4 Å³ 0.719, -9.180, 0.143, 0.096
ID 81-24: * 18  12   51 Pmma          13.12 4j 2e 4j 2f 4i 2e ,  vol=222.4 Å³ 0.621, -8.863, 0.282, 0.075
ID 82-26: * 18  12   51 Pmma          13.12 4j 2e 4j 2f 4i 2e ,  vol=222.4 Å³ 0.853, -9.347, 0.154, 0.079 55.874,  0.670,  5.027, -22.3, 11.3s
ID 83-37: * 18  12   51 Pmma          13.12 4j 2e 4j 2f 4i 2e ,  vol=222.4 Å³ 0.993, -9.884, 0.006, 0.083  3.913,  0.998,  0.025, -0.1, 3.4s
ID 84-50: * 18  12   51 Pmma          13.12 4j 2e 4j 2f 4i 2e ,  vol=222.4 Å³ 0.788, -9.094, 0.279, 0.083 61.395,  0.602,  6.070, -24.9, 2.3s
ID 85-51: * 18  12   51 Pmma          13.12 4j 2e 4j 2f 4i 2e ,  vol=222.4 Å³ 0.994, -9.884, 0.007, 0.090  3.908,  0.998,  0.025, -0.1, 3.4s
ID 86-52: * 18  12   51 Pmma          13.12 4j 2e 4j 2f 4i 2e ,  vol=222.4 Å³ 0.994, -9.884, 0.007, 0.067  3.914,  0.998,  0.025, -0.1, 2.9s
ID 87-58: * 18  12   51 Pmma          13.12 4j 2e 4j 2f 4i 2e ,  vol=222.4 Å³ 0.994, -9.884, 0.007, 0.086  3.824,  0.998,  0.024, -0.0, 4.2s
ID 88-64: * 18  12   51 Pmma          13.12 4j 2e 4j 2f 4i 2e ,  vol=222.4 Å³ 0.793, -8.753, 0.012, 0.093 74.441,  0.415,  8.924, -30.9, 26.2s
Metrics: Wr=3.8208, R2=0.9985, Chi2=0.0235, score=-0.0353, accepted=True, E=-9.8840, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.8208, R2=0.9985, Chi2=0.0235
Best structure saved to 0510/cifs/Match_BRuTa_51.cif
Accepted solution: spg=51, Wr=3.8208, R2=0.9985, Chi2=0.0235, score=-0.0353, E=-9.8840, dE=0.0000, 
Good fit found early: spg=51, R2=0.9985, Chi2=0.0235, dE_global=0.0000. Stopping search after pair 1/12 and 4 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 11m 40.0s
  2) Structure inference: 31m 01.3s
  Total: 42m 41.3s
Best solution: spg=51, Wr=3.8208, R2=0.9985, Chi2=0.0235, score=-0.0353, E=-9.8840, dE=0.0000, 
Return best result in spg=51.
Best inferred-SG score observed: -0.0353