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F3OV_29
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF3OV
Crystal Systemorthorhombic
Input SG29
Solved SG29
R20.9979
Chi20.0253
Rwp/Wr4.3929
Statusaccepted
Valid Structures86
Candidates262
Total Time39m 27.2s
Search Details
Phase 1 SGs79
Phase 2 Pairs68
Refined Structures42
Refine Failures7
Reached maximum structure limit and Stop further generation.
Log Preview
ID 8-8: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.878, -5.874, 0.010, 0.097 [refine-failed] ID 9-9: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.920, -5.857, 0.016, 0.074 9.903, 0.989, 0.129, -2.5, 32.6s [best-energy-ok] ID 10-10: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.864, -5.822, 0.017, 0.061 6.935, 0.995, 0.063, -1.3, 4.4s [best-energy-ok] ID 11-11: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.658, -5.867, 0.009, 0.067 ID 12-12: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.838, -5.844, 0.012, 0.099 54.995, 0.676, 3.966, -21.8, 5.2s ID 13-13: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.920, -5.885, 0.006, 0.066 4.393, 0.998, 0.025, -0.3, 7.8s [best-energy-ok] ID 14-14: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.503, -5.852, 0.012, 0.067 ID 15-15: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.672, -5.856, 0.010, 0.071 ID 16-16: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.924, -5.831, 0.014, 0.065 9.573, 0.990, 0.120, -2.4, 5.2s ID 17-17: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.912, -5.813, 0.012, 0.237 9.387, 0.991, 0.116, -2.3, 3.7s ID 18-18: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.867, -5.875, 0.008, 0.298 17.564, 0.967, 0.404, -5.7, 7.0s ID 19-19: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.595, -5.856, 0.012, 0.077 Refinement failed; continuing search without refined metrics. ID 20-20: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.775, -5.858, 0.010, 0.050 [refine-failed] Refinement failed; continuing search without refined metrics. ID 21-21: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.854, -5.804, 0.022, 0.090 [refine-failed] ID 22-24: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.841, -5.811, 0.005, 0.075 60.906, 0.603, 4.864, -24.4, 10.3s ID 23-25: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.935, -5.830, 0.012, 0.084 4.603, 0.998, 0.028, -0.3, 10.7s ID 24-26: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.875, -5.821, 0.017, 0.058 16.389, 0.971, 0.352, -5.2, 3.6s ID 25-27: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.941, -5.885, 0.007, 0.082 4.410, 0.998, 0.026, -0.3, 4.5s ID 26-28: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.924, -5.859, 0.017, 0.073 9.882, 0.990, 0.128, -2.5, 15.6s ID 27-29: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.916, -5.816, 0.005, 0.055 20.059, 0.957, 0.528, -6.7, 7.3s ID 28-30: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.645, -5.858, 0.009, 0.078 ID 29-31: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.686, -5.857, 0.011, 0.071 ID 30-32: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.684, -5.860, 0.009, 0.070 ID 31-33: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.565, -5.846, 0.015, 0.088 ID 32-34: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.676, -5.863, 0.009, 0.095 ID 33-35: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.781, -5.798, 0.009, 0.091 33.071, 0.883, 1.434, -12.2, 13.0s ID 34-38: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.956, -5.889, 0.005, 0.087 4.423, 0.998, 0.026, -0.3, 4.0s ID 35-39: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.761, -5.858, 0.010, 0.073 80.288, 0.310, 8.453, -33.3, 2.7s ID 36-41: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.944, -5.823, 0.013, 0.075 7.096, 0.995, 0.066, -1.4, 6.9s ID 37-42: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.668, -5.855, 0.011, 0.084 ID 38-44: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.658, -5.842, 0.015, 0.081 ID 39-45: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.932, -5.824, 0.014, 0.123 9.636, 0.990, 0.122, -2.4, 4.2s ID 40-46: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.684, -5.858, 0.010, 0.079 ID 41-48: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.603, -5.852, 0.010, 0.077 ID 42-49: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.738, -5.857, 0.009, 0.089 81.840, 0.283, 8.783, -34.1, 1.7s ID 43-50: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.684, -5.855, 0.009, 0.088 ID 44-51: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.689, -5.858, 0.010, 0.068 ID 45-52: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.859, -5.875, 0.011, 0.087 14.314, 0.978, 0.269, -4.3, 4.5s ID 46-53: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.607, -5.855, 0.011, 0.070 ID 47-54: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.508, -5.852, 0.011, 0.071 ID 48-55: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.932, -5.870, 0.014, 0.084 7.032, 0.995, 0.065, -1.3, 4.0s ID 49-56: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.952, -5.817, 0.007, 0.093 4.813, 0.998, 0.030, -0.4, 4.5s ID 50-57: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.762, -5.845, 0.010, 0.061 78.271, 0.344, 8.033, -32.4, 5.9s ID 51-59: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.804, -5.845, 0.012, 0.077 68.759, 0.494, 6.199, -28.0, 23.4s ID 52-60: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.835, -5.817, 0.008, 0.073 63.380, 0.570, 5.267, -25.6, 5.7s ID 53-61: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.702, -5.846, 0.011, 0.074 87.535, 0.180, 10.047, -36.8, 3.4s ID 54-63: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.660, -5.845, 0.011, 0.070 ID 55-64: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.732, -5.849, 0.010, 0.092 74.812, 0.401, 7.339, -30.8, 4.7s ID 56-65: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.947, -5.843, 0.008, 0.091 4.817, 0.998, 0.030, -0.4, 29.4s ID 57-66: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.725, -5.839, 0.012, 0.073 70.550, 0.467, 6.527, -28.8, 5.3s ID 58-67: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.892, -5.869, 0.008, 0.075 12.193, 0.984, 0.195, -3.4, 7.0s ID 59-68: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.849, -5.826, 0.013, 0.086 15.770, 0.973, 0.326, -4.9, 7.6s ID 60-69: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.921, -5.880, 0.009, 0.078 6.814, 0.995, 0.061, -1.2, 17.5s Refinement failed; continuing search without refined metrics. ID 61-70: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.939, -5.845, 0.011, 0.067 [refine-failed] ID 62-71: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.950, -5.874, 0.006, 0.272 4.423, 0.998, 0.026, -0.3, 18.5s ID 63-72: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.601, -5.858, 0.011, 0.088 ID 64-73: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.807, -5.845, 0.011, 0.091 63.475, 0.569, 5.283, -25.6, 2.8s ID 65-74: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.645, -5.857, 0.008, 0.063 ID 66-75: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.680, -5.856, 0.010, 0.073 ID 67-76: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.641, -5.865, 0.010, 0.057 ID 68-77: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.672, -5.847, 0.013, 0.081 ID 69-78: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.679, -5.856, 0.010, 0.059 Refinement failed; continuing search without refined metrics. ID 70-79: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.913, -5.845, 0.015, 0.097 [refine-failed] Refinement failed; continuing search without refined metrics. ID 71-81: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.858, -5.839, 0.012, 0.084 [refine-failed] ID 72-82: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.490, -5.836, 0.018, 0.101 ID 73-84: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.869, -5.873, 0.007, 0.097 12.223, 0.984, 0.196, -3.5, 12.2s ID 74-85: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.935, -5.814, 0.019, 0.074 9.569, 0.990, 0.120, -2.4, 6.9s Refinement failed; continuing search without refined metrics. ID 75-86: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.928, -5.826, 0.015, 0.077 [refine-failed] ID 76-87: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.695, -5.836, 0.012, 0.076 ID 77-88: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.579, -5.842, 0.016, 0.073 ID 78-89: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.620, -5.856, 0.011, 0.086 ID 79-90: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.655, -5.851, 0.014, 0.071 ID 80-91: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.642, -5.849, 0.011, 0.087 ID 81-92: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.675, -5.864, 0.009, 0.091 ID 82-93: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.509, -5.845, 0.013, 0.075 ID 83-95: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.734, -5.835, 0.011, 0.108 73.851, 0.416, 7.152, -30.3, 11.8s ID 84-96: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.858, -5.844, 0.013, 0.094 4.813, 0.998, 0.030, -0.4, 5.1s ID 85-97: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.809, -5.852, 0.013, 0.079 24.098, 0.938, 0.761, -8.4, 13.2s ID 86-100: * 20 18 29 Pca21 2.46 4a 4a 4a 4a 4a , vol=334.5 ų 0.859, -5.814, 0.021, 0.072 53.706, 0.691, 3.782, -21.2, 5.7s Metrics: Wr=4.3929, R2=0.9979, Chi2=0.0253, score=-0.2653, accepted=True, E=-5.8845, dE=0.0045 Early stop: excellent solution found. Final refinement results: Wr=4.3929, R2=0.9979, Chi2=0.0253 Best structure saved to 0510/cifs/Match_F3OV_29.cif Accepted solution: spg=29, Wr=4.3929, R2=0.9979, Chi2=0.0253, score=-0.2653, E=-5.8845, dE=0.0045, Good fit found early: spg=29, R2=0.9979, Chi2=0.0253, dE_global=0.0045. Stopping search after pair 1/68 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 08.7s 2) Structure inference: 29m 18.6s Total: 39m 27.2s Best solution: spg=29, Wr=4.3929, R2=0.9979, Chi2=0.0253, score=-0.2653, E=-5.8845, dE=0.0045, Return best result in spg=29. Best inferred-SG score observed: -0.2653