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MnO3Pb_13

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaMnO3Pb
Crystal Systemmonoclinic
Input SG13
Solved SG13
R20.9989
Chi20.0401
Rwp/Wr3.1796
Statusaccepted
Valid Structures170
Candidates20
Total Time3h 10m 54.6s
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Search Details

Phase 1 SGs5
Phase 2 Pairs4
Refined Structures108
Refine Failures55
Reached maximum structure limit and Stop further generation.
Log Preview

ID 107-43: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.853, -5.769, 0.035, 0.077 67.470,  0.501, 18.075, -29.9, 45.3s
ID 108-45: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.874, -6.017, 0.027, 0.091 67.969,  0.494, 18.343, -30.1, 59.2s
ID 109-64: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.981, -6.153, 0.011, 0.063  7.793,  0.993,  0.241, -1.7, 14.3s
ID 110-67: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.879, -5.453, 0.022, 0.081 56.840,  0.646, 12.828, -24.3, 27.0s
ID 111-69: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.880, -5.762, 0.017, 0.214 61.822,  0.581, 15.176, -26.9, 5.3s
  Refinement failed; continuing search without refined metrics.
ID 112-76: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.848, -5.222, 0.061, 0.085 [refine-failed]
ID 113-77: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.849, -6.044, 0.062, 0.046 68.616,  0.484, 18.694, -30.5, 15.9s
  Refinement failed; continuing search without refined metrics.
ID 114-78: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.861, -5.657, 0.039, 0.073 [refine-failed]
ID 115-83: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.769, -5.055, 0.074, 0.096
ID 116-85: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.972, -5.846, 0.015, 0.073  7.919,  0.993,  0.249, -1.7, 25.8s
ID 117-86: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.981, -6.440, 0.001, 0.073  7.703,  0.994,  0.236, -1.6, 13.5s
  Refinement failed; continuing search without refined metrics.
ID 118-89: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.887, -6.266, 0.007, 0.078 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 119-90: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.883, -5.194, 0.067, 0.075 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 120-96: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.917, -5.419, 0.041, 0.064 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 121-98: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.961, -6.375, 0.001, 0.332 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 122-109: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.829, -6.353, 0.008, 0.067 [refine-failed]
ID 123-119: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.987, -6.438, 0.000, 0.076  3.181,  0.999,  0.040, 0.2, 20.8s [best-energy-ok]
ID 124-121: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.986, -6.440, 0.003, 0.084  7.571,  0.994,  0.228, -1.6, 13.7s
ID 125-123: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.990, -6.430, 0.002, 0.078  3.180,  0.999,  0.040, 0.2, 16.8s [best-energy-ok]
ID 126-125: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.851, -6.051, 0.057, 0.329 68.903,  0.480, 18.851, -30.6, 13.5s
ID 127-128: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.929, -5.841, 0.027, 0.076 10.570,  0.988,  0.444, -2.8, 23.1s
ID 128-134: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.773, -5.907, 0.061, 0.456
ID 129-135: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.993, -6.439, 0.000, 0.083  3.181,  0.999,  0.040, 0.2, 11.2s
ID 130-140: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.808, -5.258, 0.058, 0.096 76.940,  0.352, 23.505, -34.9, 7.0s
ID 131-142: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.985, -6.435, 0.002, 0.071  7.850,  0.993,  0.245, -1.7, 13.4s
ID 132-143: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.986, -6.440, 0.001, 0.076  7.542,  0.994,  0.226, -1.6, 14.9s
  Refinement failed; continuing search without refined metrics.
ID 133-147: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.920, -5.883, 0.030, 0.099 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 134-153: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.915, -5.859, 0.020, 0.079 [refine-failed]
ID 135-161: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.985, -6.435, 0.003, 0.073  7.873,  0.993,  0.246, -1.7, 23.8s
  Refinement failed; continuing search without refined metrics.
ID 136-162: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.908, -5.972, 0.045, 0.090 [refine-failed]
ID 137-164: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.980, -6.435, 0.002, 0.079  7.872,  0.993,  0.246, -1.7, 21.3s
ID 138-166: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.853, -6.300, 0.001, 0.072 62.826,  0.568, 15.673, -27.4, 11.1s
ID 139-170: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.719, -5.647, 0.052, 0.070
ID 140-172: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.835, -5.209, 0.074, 0.294 74.666,  0.389, 22.136, -33.7, 53.3s
  Refinement failed; continuing search without refined metrics.
ID 141-174: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.885, -6.309, 0.003, 0.067 [refine-failed]
ID 142-176: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.825, -5.260, 0.057, 0.072 74.926,  0.385, 22.291, -33.9, 35.2s
ID 143-177: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.990, -6.430, 0.002, 0.089  7.570,  0.994,  0.228, -1.6, 15.7s
ID 144-178: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.986, -6.440, 0.002, 0.066  7.361,  0.994,  0.215, -1.5, 14.9s
ID 145-181: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.882, -5.885, 0.038, 0.084 60.840,  0.595, 14.697, -26.4, 10.5s
  Refinement failed; continuing search without refined metrics.
ID 146-184: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.831, -6.036, 0.035, 0.098 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 147-190: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.841, -5.142, 0.078, 0.094 [refine-failed]
ID 148-191: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.896, -6.288, 0.001, 0.098 61.636,  0.584, 15.084, -26.8, 24.2s
  Refinement failed; continuing search without refined metrics.
ID 149-194: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.859, -6.290, 0.004, 0.077 [refine-failed]
ID 150-199: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.855, -6.300, 0.001, 0.087 63.576,  0.557, 16.049, -27.8, 28.0s
ID 151-200: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.985, -6.435, 0.001, 0.098  7.814,  0.993,  0.242, -1.7, 13.5s
  Refinement failed; continuing search without refined metrics.
ID 152-201: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.877, -5.201, 0.057, 0.070 [refine-failed]
ID 153-202: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.982, -6.430, 0.003, 0.081  3.187,  0.999,  0.040, 0.2, 27.0s
ID 154-206: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.852, -6.264, 0.012, 0.068 63.077,  0.564, 15.798, -27.5, 32.0s
ID 155-208: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.875, -5.962, 0.017, 0.065 65.147,  0.535, 16.852, -28.6, 6.6s
ID 156-210: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.823, -5.262, 0.057, 0.092 75.463,  0.376, 22.612, -34.1, 20.7s
ID 157-213: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.620, -6.061, 0.036, 0.078
  Refinement failed; continuing search without refined metrics.
ID 158-221: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.884, -6.287, 0.003, 0.071 [refine-failed]
ID 159-222: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.985, -6.435, 0.001, 0.079  7.858,  0.993,  0.245, -1.7, 21.5s
ID 160-225: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.992, -6.440, 0.000, 0.057  3.181,  0.999,  0.040, 0.2, 12.4s
  Refinement failed; continuing search without refined metrics.
ID 161-230: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.840, -5.448, 0.029, 0.063 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 162-242: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.841, -5.340, 0.052, 0.086 [refine-failed]
ID 163-245: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.984, -6.435, 0.000, 0.075  7.880,  0.993,  0.247, -1.7, 24.2s
  Refinement failed; continuing search without refined metrics.
ID 164-246: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.798, -5.143, 0.042, 0.082 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 165-250: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.914, -5.959, 0.035, 0.082 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 166-251: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.920, -5.842, 0.025, 0.056 [refine-failed]
ID 167-260: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.987, -6.438, 0.001, 0.082  3.181,  0.999,  0.040, 0.2, 19.8s
ID 168-262: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.979, -6.434, 0.000, 0.072  7.802,  0.993,  0.242, -1.7, 14.4s
ID 169-265: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.798, -5.619, 0.055, 0.257 78.442,  0.326, 24.432, -35.8, 8.1s
ID 170-268: * 20  18   13 P2/c           6.66 2e 2e 4g 4g 4g 4g ,  vol=309.1 Å³ 0.984, -6.430, 0.002, 0.059  7.838,  0.993,  0.244, -1.7, 14.9s
Metrics: Wr=3.1796, R2=0.9989, Chi2=0.0401, score=0.2185, accepted=True, E=-6.4301, dE=0.0101
Early stop: excellent solution found.

Final refinement results: Wr=3.1796, R2=0.9989, Chi2=0.0401
Best structure saved to 0518/cifs/Match_MnO3Pb_13.cif
Accepted solution: spg=13, Wr=3.1796, R2=0.9989, Chi2=0.0401, score=0.2185, E=-6.4301, dE=0.0101, 
Good fit found early: spg=13, R2=0.9989, Chi2=0.0401, dE_global=0.0101. Stopping search after pair 1/4 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 19m 18.2s
  2) Structure inference: 2h 51m 36.4s
  Total: 3h 10m 54.6s
Best solution: spg=13, Wr=3.1796, R2=0.9989, Chi2=0.0401, score=0.2185, E=-6.4301, dE=0.0101, 
Return best result in spg=13.
Best inferred-SG score observed: 0.2185