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AuLaO3_57
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAuLaO3
Crystal Systemorthorhombic
Input SG57
Solved SG29
R20.983
Chi20.3194
Rwp/Wr12.7489
Statusbest_result
Valid Structures67
Candidates111
Total Time42m 29.1s
Search Details
Phase 1 SGs46
Phase 2 Pairs45
Refined Structures45
Refine Failures7
Reached maximum structure limit and Stop further generation.
Log Preview
37 2 62 932.6 0.0017 436 20 0.220 9.969 7.047 13.274 38 2 57 932.6 0.0016 438 21 0.223 7.047 13.274 9.969 39 2 57 932.6 0.0018 422 20 0.224 9.969 7.047 13.274 40 4 57 621.5 0.0013 570 30 0.225 13.274 5.752 8.139 41 5 62 621.5 0.0014 842 20 0.233 13.274 5.752 8.139 42 2 15 1238.6 0.0047 536 6 0.246 11.468 8.139 17.496 49.330 43 2 57 940.4 0.0090 458 15 0.388 4.070 13.274 17.409 44 4 12 843.4 0.0267 868 6 0.516 10.585 11.503 8.429 55.260 45 4 12 844.2 0.0287 904 8 0.615 10.573 11.508 9.029 50.210 [Pair 1/45] vol=310.5 ų, spg=29, dims= 13.264 4.070 5.753: 1 WP choices. WP #1: spg=29, count=1, dof=15, n_wps=5, wyckoff=[['4a'], ['4a'], ['4a', '4a', '4a']] ID 1-1: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.660, -5.854, 0.039, 0.090 ID 2-2: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.858, -6.014, 0.048, 0.087 62.871, 0.586, 7.768, -25.8, 12.0s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 3-4: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.797, -6.276, 0.038, 0.047 [refine-failed] ID 4-6: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.694, -5.983, 0.014, 0.094 ID 5-9: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.741, -5.943, 0.040, 0.138 68.571, 0.508, 9.240, -28.5, 49.0s ID 6-12: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.766, -5.623, 0.028, 0.095 ID 7-13: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.867, -6.021, 0.013, 0.075 61.038, 0.610, 7.321, -25.0, 14.1s ID 8-16: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.844, -5.976, 0.039, 0.098 67.689, 0.520, 9.004, -28.1, 49.1s ID 9-18: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.566, -5.917, 0.058, 0.093 ID 10-19: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.611, -5.992, 0.037, 0.070 ID 11-21: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.889, -5.969, 0.045, 0.076 67.601, 0.522, 8.980, -28.1, 3.6s ID 12-25: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.914, -6.020, 0.035, 0.055 54.712, 0.687, 5.882, -22.0, 10.9s ID 13-26: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.888, -5.942, 0.047, 0.073 72.091, 0.456, 10.213, -30.2, 3.5s ID 14-27: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.721, -6.120, 0.035, 0.050 90.981, 0.134, 16.266, -39.4, 1.4s ID 15-28: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.873, -5.946, 0.040, 0.077 65.711, 0.548, 8.485, -27.2, 15.0s Refinement failed; continuing search without refined metrics. ID 16-29: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.850, -5.949, 0.041, 0.064 [refine-failed] ID 17-31: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.878, -6.220, 0.021, 0.079 69.559, 0.494, 9.508, -29.0, 12.6s ID 18-32: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.877, -6.054, 0.044, 0.081 64.533, 0.564, 8.184, -26.6, 1.8s ID 19-35: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.898, -6.042, 0.031, 0.064 54.908, 0.684, 5.925, -22.1, 39.0s ID 20-36: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.852, -5.922, 0.033, 0.087 68.298, 0.512, 9.166, -28.4, 2.2s Refinement failed; continuing search without refined metrics. ID 21-37: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.819, -6.060, 0.034, 0.083 [refine-failed] Refinement failed; continuing search without refined metrics. ID 22-38: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.828, -5.827, 0.054, 0.078 [refine-failed] ID 23-39: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.662, -2.585, 0.014, 0.247 ID 24-41: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.729, -6.025, 0.009, 0.080 76.752, 0.383, 11.576, -32.4, 9.3s ID 25-42: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.661, -2.514, 0.036, 0.329 ID 26-43: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.723, -5.481, 0.004, 0.085 ID 27-48: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.812, -5.973, 0.022, 0.096 69.593, 0.493, 9.517, -29.0, 14.7s ID 28-49: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.923, -6.018, 0.037, 0.077 53.198, 0.704, 5.561, -21.3, 14.7s ID 29-52: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.836, -6.023, 0.054, 0.097 78.537, 0.354, 12.121, -33.3, 8.1s ID 30-56: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.863, -6.058, 0.070, 0.087 70.726, 0.476, 9.830, -29.5, 15.9s ID 31-57: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.665, -5.698, 0.005, 0.083 Refinement failed; continuing search without refined metrics. ID 32-58: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.702, -5.950, 0.070, 0.058 [refine-failed] Refinement failed; continuing search without refined metrics. ID 33-59: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.858, -6.021, 0.014, 0.065 [refine-failed] ID 34-60: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.714, -6.253, 0.015, 0.068 75.180, 0.408, 11.107, -31.7, 29.5s ID 35-62: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.912, -5.994, 0.065, 0.080 53.839, 0.697, 5.696, -21.6, 37.5s ID 36-63: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.949, -6.093, 0.054, 0.076 5.928, 0.996, 0.069, -0.9, 4.2s ID 37-64: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.879, -5.792, 0.019, 0.076 64.565, 0.564, 8.192, -26.6, 7.1s ID 38-66: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.858, -6.015, 0.048, 0.077 63.667, 0.576, 7.965, -26.2, 5.9s ID 39-67: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.895, -5.917, 0.030, 0.059 73.222, 0.439, 10.536, -30.7, 29.6s ID 40-68: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.798, -5.977, 0.055, 0.073 67.849, 0.518, 9.046, -28.2, 59.4s ID 41-69: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.848, -5.982, 0.047, 0.066 66.968, 0.531, 8.813, -27.8, 17.6s ID 42-70: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.626, -2.384, 0.034, 0.118 ID 43-71: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.653, -6.258, 0.015, 0.079 ID 44-72: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.650, -6.041, 0.023, 0.073 ID 45-74: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.911, -6.015, 0.053, 0.096 54.511, 0.689, 5.839, -21.9, 3.5s ID 46-75: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.911, -6.332, 0.001, 0.049 56.662, 0.664, 6.309, -22.9, 1.7s [best-energy-ok] ID 47-76: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.854, -6.263, 0.045, 0.069 68.618, 0.507, 9.252, -28.5, 50.9s ID 48-77: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.862, -6.227, 0.009, 0.085 68.819, 0.504, 9.307, -28.6, 35.2s ID 49-81: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.950, -5.879, 0.015, 0.091 20.653, 0.955, 0.838, -7.0, 20.1s ID 50-84: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.705, -6.118, 0.033, 0.074 92.366, 0.107, 16.765, -40.1, 2.8s ID 51-85: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.856, -5.964, 0.029, 0.076 78.494, 0.355, 12.108, -33.3, 4.4s ID 52-87: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.864, -5.916, 0.089, 0.144 76.511, 0.387, 11.504, -32.3, 33.7s ID 53-88: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.861, -6.217, 0.007, 0.091 75.969, 0.396, 11.341, -32.1, 38.1s ID 54-90: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.559, -5.853, 0.069, 0.083 ID 55-91: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.874, -6.056, 0.037, 0.064 60.563, 0.616, 7.208, -24.7, 3.7s ID 56-92: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.991, -6.514, 0.000, 0.044 12.749, 0.983, 0.319, -3.7, 3.6s [best-energy-ok] ID 57-93: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.816, -6.109, 0.029, 0.074 84.295, 0.256, 13.963, -36.1, 4.0s ID 58-96: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.819, -5.981, 0.025, 0.072 69.183, 0.499, 9.406, -28.8, 19.4s ID 59-97: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.898, -5.991, 0.028, 0.085 66.775, 0.533, 8.762, -27.7, 4.8s ID 60-98: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.817, -5.846, 0.042, 0.095 69.322, 0.497, 9.443, -28.9, 11.4s ID 61-101: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.899, -5.999, 0.066, 0.072 53.766, 0.697, 5.681, -21.6, 3.5s ID 62-102: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.808, -5.972, 0.050, 0.063 68.823, 0.504, 9.308, -28.6, 20.5s ID 63-103: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.731, -5.553, 0.144, 0.099 ID 64-104: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.822, -5.885, 0.037, 0.070 63.760, 0.574, 7.989, -26.2, 3.7s Refinement failed; continuing search without refined metrics. ID 65-106: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.853, -6.251, 0.046, 0.076 [refine-failed] ID 66-109: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.945, -6.093, 0.053, 0.073 3.299, 0.999, 0.021, 0.2, 11.3s ID 67-110: * 20 18 29 Pca21 8.21 4a 4a 4a 4a 4a , vol=310.5 ų 0.573, -5.941, 0.024, 0.058 Metrics: Wr=12.7489, R2=0.9830, Chi2=0.3194, score=-3.6890, accepted=False, E=-6.5136, dE=0.0000 Final refinement results: Wr=12.7489, R2=0.9830, Chi2=0.3194 Best structure saved to 0510/cifs/Match_AuLaO3_29.cif Excellent r2 fit (not strictly accepted: R2=0.9830, Chi2=0.3194, dE_global=0.0000) for spg=29. Will finish remaining WPs for pair 1, then stop. Stopping after pair 1/45 (excellent r2 fit found; all WPs for this pair have been explored). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 21.6s 2) Structure inference: 36m 07.5s Total: 42m 29.1s No acceptance; return best result in spg=29 Best inferred-SG score observed: -3.6890