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AuO2Pb_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAuO2Pb
Crystal Systemmonoclinic
Input SG12
Solved SG5
R20.9974
Chi20.0418
Rwp/Wr4.9703
Statusaccepted
Valid Structures47
Candidates146
Total Time1h 3m 10.4s
Search Details
Phase 1 SGs38
Phase 2 Pairs51
Refined Structures23
Refine Failures10
Reached maximum structure limit and Stop further generation.
Log Preview
28 1 13 667.8 0.0197 287 25 0.424 29.694 7.264 3.131 81.440 29 1 14 667.8 0.0197 312 25 0.442 29.694 7.264 3.131 81.440 30 3 15 1102.2 0.0101 807 11 0.474 6.926 19.532 8.172 85.630 31 3 12 925.1 0.0129 870 10 0.477 21.332 6.933 7.040 62.690 32 3 12 933.8 0.0181 1125 6 0.498 13.646 3.253 24.953 57.470 33 3 12 889.4 0.0158 705 14 0.533 13.803 9.896 9.138 45.440 34 3 15 1102.3 0.0103 870 13 0.538 6.926 19.532 11.107 47.190 35 3 12 713.0 0.0367 696 9 0.542 15.790 3.261 13.936 83.410 36 4 62 855.2 0.0167 708 15 0.553 3.269 24.333 10.752 37 4 12 853.4 0.0243 792 10 0.563 14.016 9.835 6.664 68.290 38 4 12 828.1 0.0153 1012 12 0.566 16.248 5.432 11.707 53.270 39 3 12 759.1 0.0210 800 13 0.568 26.654 4.600 6.594 69.870 40 3 12 1011.2 0.0232 530 14 0.574 9.326 16.653 6.531 85.500 41 4 12 838.1 0.0231 756 12 0.580 9.519 9.835 10.513 58.390 42 1 12 1190.2 0.0285 456 13 0.606 29.526 6.191 9.133 45.470 43 1 58 898.1 0.0383 336 20 0.623 26.010 10.583 3.263 44 1 58 898.1 0.0383 336 20 0.623 10.583 26.010 3.263 45 4 5 681.7 0.0500 902 8 0.648 17.017 8.153 6.579 48.320 46 3 15 1181.2 0.0151 1023 13 0.702 8.149 27.532 6.402 55.310 47 3 12 819.7 0.0553 672 12 0.768 13.324 6.255 13.192 48.200 48 11 12 681.7 0.0500 1394 8 0.806 17.017 8.153 6.579 48.320 49 4 12 844.2 0.0454 1320 8 0.839 17.094 3.301 19.640 49.620 50 4 62 855.2 0.0219 1254 17 0.870 24.333 3.269 10.752 51 4 62 898.1 0.0341 1326 19 1.154 26.010 3.263 10.583 [Pair 1/51] vol=301.3 ų, spg=5, dims= 12.665 3.654 6.595 80.850: 2 WP choices. WP #1: spg=5, count=4, dof=12, n_wps=4, wyckoff=[['4c'], ['4c', '4c'], ['4c']] ID 1-1: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.847, -4.597, 0.018, 0.055 67.073, 0.534, 7.609, -27.5, 16.8s [best-energy-ok] ID 2-2: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.819, -4.638, 0.009, 0.067 91.099, 0.141, 14.037, -39.0, 23.8s ID 3-3: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.813, -4.608, 0.017, 0.202 87.806, 0.202, 13.040, -37.4, 17.4s Refinement failed; continuing search without refined metrics. ID 4-5: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.895, -4.606, 0.005, 0.059 [refine-failed] ID 5-7: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.742, -4.376, 0.008, 0.084 93.565, 0.094, 14.807, -40.2, 23.8s ID 6-8: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.677, -4.645, 0.016, 0.082 Refinement failed; continuing search without refined metrics. ID 7-9: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.703, -4.570, 0.024, 0.081 [refine-failed] ID 8-11: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.791, -4.660, 0.016, 0.079 91.555, 0.133, 14.178, -39.3, 35.4s ID 9-12: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.774, -4.336, 0.018, 0.088 87.316, 0.211, 12.895, -37.2, 18.5s ID 10-14: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.687, -4.558, 0.020, 0.087 Refinement failed; continuing search without refined metrics. ID 11-15: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.880, -4.450, 0.026, 0.071 [refine-failed] ID 12-17: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.860, -4.287, 0.004, 0.092 91.725, 0.129, 14.230, -39.3, 14.1s ID 13-20: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.762, -4.384, 0.032, 0.089 91.548, 0.133, 14.175, -39.3, 30.7s ID 14-21: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.777, -4.777, 0.004, 0.096 84.943, 0.253, 12.204, -36.0, 42.7s ID 15-23: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.679, -4.325, 0.021, 0.078 ID 16-26: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.685, -4.353, 0.011, 0.061 ID 17-29: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.867, -4.535, 0.006, 0.086 86.406, 0.227, 12.628, -36.7, 8.7s Refinement failed; continuing search without refined metrics. ID 18-30: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.775, -4.779, 0.007, 0.046 [refine-failed] Refinement failed; continuing search without refined metrics. ID 19-31: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.748, -4.404, 0.021, 0.149 [refine-failed] Refinement failed; continuing search without refined metrics. ID 20-32: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.789, -4.712, 0.011, 0.062 [refine-failed] ID 21-33: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.587, -4.264, 0.008, 0.062 ID 22-35: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.973, -4.541, 0.026, 0.059 4.685, 0.998, 0.037, -0.4, 19.1s ID 23-36: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.758, -4.393, 0.014, 0.086 92.281, 0.119, 14.403, -39.6, 19.6s ID 24-41: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.699, -4.384, 0.009, 0.067 ID 25-44: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.784, -4.712, 0.014, 0.056 93.988, 0.086, 14.941, -40.5, 34.7s ID 26-47: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.700, -4.509, 0.011, 0.090 94.267, 0.080, 15.030, -40.6, 6.2s ID 27-48: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.921, -4.521, 0.001, 0.062 51.694, 0.723, 4.520, -20.5, 22.0s Refinement failed; continuing search without refined metrics. ID 28-49: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.830, -4.577, 0.001, 0.074 [refine-failed] ID 29-51: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.826, -4.496, 0.010, 0.087 55.298, 0.684, 5.172, -22.1, 15.2s Refinement failed; continuing search without refined metrics. ID 30-52: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.730, -4.684, 0.001, 0.090 [refine-failed] ID 31-53: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.626, -4.665, 0.034, 0.089 ID 32-55: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.494, -4.363, 0.038, 0.078 Refinement failed; continuing search without refined metrics. ID 33-58: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.903, -4.573, 0.007, 0.073 [refine-failed] ID 34-59: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.630, -4.664, 0.030, 0.095 ID 35-60: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.701, -4.348, 0.010, 0.071 93.404, 0.097, 14.756, -40.2, 35.5s ID 36-62: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.657, -4.624, 0.002, 0.087 ID 37-66: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.818, -4.709, 0.007, 0.065 91.597, 0.132, 14.191, -39.3, 20.5s ID 38-68: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.588, -4.323, 0.015, 0.091 ID 39-69: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.794, -4.467, 0.000, 0.075 88.385, 0.192, 13.213, -37.7, 8.9s ID 40-73: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.987, -4.774, 0.006, 0.083 4.970, 0.997, 0.042, -0.5, 8.8s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 41-74: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.783, -4.588, 0.013, 0.219 [refine-failed] ID 42-75: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.956, -4.590, 0.009, 0.091 4.524, 0.998, 0.035, -0.3, 16.4s ID 43-76: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.660, -4.435, 0.006, 0.056 ID 44-77: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.679, -4.740, 0.011, 0.088 ID 45-78: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.797, -4.532, 0.012, 0.062 87.448, 0.209, 12.934, -37.3, 17.8s ID 46-83: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų 0.774, -4.655, 0.006, 0.057 91.709, 0.130, 14.225, -39.3, 55.9s ID 47-85: * 16 16 5 C2 9.61 4c 4c 4c 4c , vol=301.3 ų nan, -1.614, 0.000, 0.000 Metrics: Wr=4.9703, R2=0.9974, Chi2=0.0418, score=-0.5003, accepted=True, E=-4.7736, dE=0.0049 Early stop: excellent solution found. Final refinement results: Wr=4.9703, R2=0.9974, Chi2=0.0418 Best structure saved to 0518/cifs/Match_AuO2Pb_5.cif Accepted solution: spg=5, Wr=4.9703, R2=0.9974, Chi2=0.0418, score=-0.5003, E=-4.7736, dE=0.0049, Good fit found early: spg=5, R2=0.9974, Chi2=0.0418, dE_global=0.0049. Stopping search after pair 1/51 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 43.7s 2) Structure inference: 49m 26.6s Total: 1h 3m 10.4s Best solution: spg=5, Wr=4.9703, R2=0.9974, Chi2=0.0418, score=-0.5003, E=-4.7736, dE=0.0049, Return best result in spg=5. Best inferred-SG score observed: -0.5003