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CCaO3_5
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCCaO3
Crystal Systemmonoclinic
Input SG5
Solved SG5
R20.9969
Chi20.0351
Rwp/Wr5.133
Statusaccepted
Valid Structures102
Candidates70
Total Time2h 7m 47.2s
Search Details
Phase 1 SGs38
Phase 2 Pairs28
Refined Structures29
Refine Failures21
Reached maximum structure limit and Stop further generation.
Log Preview
ID 41-124: * 30 25 5 C2 2.60 4c 2a 4c 2b 4c 4c 4c 4c 2b , vol=383.5 ų 0.754, -6.482, 0.000, 0.077 ID 42-126: * 30 25 5 C2 2.60 4c 2a 4c 2b 4c 4c 4c 4c 2b , vol=383.5 ų 0.635, -6.077, 0.031, 0.072 ID 43-130: * 30 25 5 C2 2.60 4c 2a 4c 2b 4c 4c 4c 4c 2b , vol=383.5 ų 0.657, -6.578, 0.010, 0.065 ID 44-131: * 30 25 5 C2 2.60 4c 2a 4c 2b 4c 4c 4c 4c 2b , vol=383.5 ų 0.760, -5.800, 0.008, 0.076 ID 45-134: * 30 25 5 C2 2.60 4c 2a 4c 2b 4c 4c 4c 4c 2b , vol=383.5 ų 0.661, -6.461, 0.002, 0.082 ID 46-135: * 30 25 5 C2 2.60 4c 2a 4c 2b 4c 4c 4c 4c 2b , vol=383.5 ų 0.765, -6.536, 0.027, 0.066 ID 47-139: * 30 25 5 C2 2.60 4c 2a 4c 2b 4c 4c 4c 4c 2b , vol=383.5 ų 0.663, -6.243, 0.003, 0.063 Refinement failed; continuing search without refined metrics. ID 48-140: * 30 25 5 C2 2.60 4c 2a 4c 2b 4c 4c 4c 4c 2b , vol=383.5 ų 0.833, -6.142, 0.023, 0.082 [refine-failed] Metrics: Wr=50.1246, R2=0.7040, Chi2=3.3501, score=-19.6638, accepted=False, E=-7.1617, dE=0.0171 Final refinement results: Wr=50.1246, R2=0.7040, Chi2=3.3501 Best structure saved to 0518/cifs/Match_CCaO3_5.cif WP #2: spg=5, count=2, dof=21, n_wps=9, wyckoff=[['4c', '2b'], ['4c', '2a'], ['4c', '4c', '4c', '4c', '2b']] ID 49-1: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.644, -6.914, 0.019, 0.072 ID 50-5: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.762, -6.348, 0.039, 0.090 ID 51-8: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.661, -6.078, 0.043, 0.112 Refinement failed; continuing search without refined metrics. ID 52-12: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.940, -7.351, 0.009, 0.384 [refine-failed] Refinement failed; continuing search without refined metrics. ID 53-15: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.952, -7.471, 0.007, 0.194 [refine-failed] ID 54-18: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.731, -7.330, 0.029, 0.140 82.047, 0.207, 8.976, -34.3, 33.8s Refinement failed; continuing search without refined metrics. ID 55-21: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.949, -6.075, 0.037, 0.069 [refine-failed] ID 56-25: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.898, -6.607, 0.049, 0.080 77.985, 0.284, 8.109, -32.4, 40.5s Refinement failed; continuing search without refined metrics. ID 57-26: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.812, -6.916, 0.011, 0.076 [refine-failed] ID 58-29: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.688, -6.909, 0.033, 0.078 ID 59-31: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.879, -6.788, 0.018, 0.458 52.828, 0.671, 3.721, -20.9, 15.8s Refinement failed; continuing search without refined metrics. ID 60-32: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.933, -6.563, 0.022, 0.080 [refine-failed] ID 61-33: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.863, -6.339, 0.037, 0.085 59.850, 0.578, 4.776, -24.0, 26.9s Refinement failed; continuing search without refined metrics. ID 62-34: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.954, -6.660, 0.014, 0.096 [refine-failed] ID 63-37: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.604, -6.771, 0.022, 0.093 ID 64-39: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.698, -6.175, 0.027, 0.119 ID 65-44: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.687, -6.925, 0.030, 0.258 Refinement failed; continuing search without refined metrics. ID 66-48: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.959, -7.318, 0.013, 0.075 [refine-failed] ID 67-50: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.693, -6.535, 0.007, 0.077 ID 68-51: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.610, -6.504, 0.057, 0.068 ID 69-52: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.899, -7.320, 0.010, 0.088 7.502, 0.993, 0.075, -1.5, 22.8s Refinement failed; continuing search without refined metrics. ID 70-54: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.870, -6.959, 0.031, 0.072 [refine-failed] ID 71-60: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.865, -6.831, 0.013, 0.077 60.281, 0.572, 4.845, -24.2, 25.8s Refinement failed; continuing search without refined metrics. ID 72-63: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.801, -6.447, 0.022, 0.094 [refine-failed] Refinement failed; continuing search without refined metrics. ID 73-69: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.806, -6.929, 0.047, 0.094 [refine-failed] Refinement failed; continuing search without refined metrics. ID 74-70: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.862, -6.661, 0.029, 0.090 [refine-failed] ID 75-78: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.675, -7.371, 0.036, 0.089 ID 76-79: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.862, -7.423, 0.015, 0.090 62.480, 0.540, 5.205, -25.2, 33.0s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 77-87: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.862, -5.761, 0.016, 0.065 [refine-failed] ID 78-89: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.884, -6.343, 0.013, 0.110 68.974, 0.440, 6.343, -28.2, 26.5s ID 79-95: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.618, -6.728, 0.008, 0.082 ID 80-96: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.954, -7.482, 0.001, 0.078 5.133, 0.997, 0.035, -0.6, 7.3s [best-energy-ok] ID 81-99: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.596, -6.503, 0.035, 0.077 ID 82-101: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.915, -6.526, 0.028, 0.082 76.368, 0.313, 7.776, -31.6, 16.3s ID 83-103: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.633, -6.378, 0.036, 0.241 ID 84-105: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.764, -6.597, 0.026, 0.087 ID 85-106: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.672, -6.503, 0.013, 0.202 ID 86-108: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.834, -6.099, 0.054, 0.293 79.274, 0.260, 8.379, -33.0, 21.0s ID 87-109: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.661, -7.383, 0.016, 0.065 ID 88-110: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.856, -6.926, 0.024, 0.052 63.088, 0.531, 5.307, -25.5, 31.2s ID 89-112: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.884, -6.535, 0.022, 0.052 64.670, 0.507, 5.576, -26.2, 14.0s ID 90-114: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.729, -6.389, 0.004, 0.171 ID 91-115: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.738, -6.282, 0.028, 0.134 Refinement failed; continuing search without refined metrics. ID 92-120: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.946, -7.471, 0.001, 0.081 [refine-failed] Refinement failed; continuing search without refined metrics. ID 93-121: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.820, -7.414, 0.024, 0.083 [refine-failed] ID 94-122: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.686, -5.938, 0.009, 0.057 Refinement failed; continuing search without refined metrics. ID 95-124: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.952, -7.482, 0.001, 0.095 [refine-failed] Refinement failed; continuing search without refined metrics. ID 96-130: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.953, -7.481, 0.000, 0.178 [refine-failed] ID 97-131: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.598, -6.715, 0.015, 0.073 ID 98-134: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.582, -6.519, 0.017, 0.093 ID 99-135: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.623, -6.707, 0.028, 0.078 ID 100-139: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.640, -6.536, 0.039, 0.085 Refinement failed; continuing search without refined metrics. ID 101-140: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.785, -6.198, 0.021, 0.081 [refine-failed] ID 102-141: * 30 25 5 C2 2.60 4c 2b 4c 2a 4c 4c 4c 4c 2b , vol=383.5 ų 0.954, -7.482, 0.000, 0.077 5.154, 0.997, 0.035, -0.6, 16.2s Metrics: Wr=5.1330, R2=0.9969, Chi2=0.0351, score=-0.5649, accepted=True, E=-7.4822, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=5.1330, R2=0.9969, Chi2=0.0351 Best structure saved to 0518/cifs/Match_CCaO3_5.cif Accepted solution: spg=5, Wr=5.1330, R2=0.9969, Chi2=0.0351, score=-0.5649, E=-7.4822, dE=0.0000, Good fit found early: spg=5, R2=0.9969, Chi2=0.0351, dE_global=0.0000. Stopping search after pair 1/28 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 18m 20.4s 2) Structure inference: 1h 49m 26.7s Total: 2h 7m 47.2s Best solution: spg=5, Wr=5.1330, R2=0.9969, Chi2=0.0351, score=-0.5649, E=-7.4822, dE=0.0000, Return best result in spg=5. Best inferred-SG score observed: -0.5649