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O5SbU_15
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaO5SbU
Crystal Systemmonoclinic
Input SG15
Solved SG9
R20.9982
Chi20.0307
Rwp/Wr4.2263
Statusaccepted
Valid Structures102
Candidates97
Total Time1h 6m 50.9s
Search Details
Phase 1 SGs55
Phase 2 Pairs36
Refined Structures28
Refine Failures3
Reached maximum structure limit and Stop further generation.
Log Preview
ID 21-33: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.887, -7.764, 0.035, 0.075 [refine-failed] ID 22-35: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.669, -7.855, 0.030, 0.074 ID 23-36: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.468, -7.557, 0.035, 0.077 ID 24-39: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.656, -7.692, 0.040, 0.059 ID 25-40: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.972, -7.606, 0.030, 0.090 4.265, 0.998, 0.031, -0.2, 20.4s ID 26-42: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.688, -7.855, 0.038, 0.065 ID 27-44: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.624, -7.815, 0.022, 0.088 ID 28-45: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.560, -7.708, 0.061, 0.072 ID 29-46: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.682, -7.713, 0.059, 0.069 ID 30-47: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.899, -7.374, 0.038, 0.045 11.523, 0.986, 0.229, -3.2, 34.8s ID 31-48: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.650, -7.782, 0.006, 0.073 ID 32-49: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.948, -7.484, 0.049, 0.092 4.673, 0.998, 0.038, -0.4, 12.0s ID 33-50: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.476, -7.502, 0.020, 0.084 ID 34-51: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.646, -7.824, 0.020, 0.076 ID 35-52: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.645, -7.783, 0.004, 0.033 ID 36-53: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.536, -7.366, 0.057, 0.058 ID 37-56: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.990, -8.055, 0.003, 0.060 15.665, 0.975, 0.422, -4.9, 6.7s ID 38-58: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.591, -7.864, 0.032, 0.081 ID 39-60: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.469, -7.558, 0.033, 0.064 ID 40-61: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.584, -7.862, 0.047, 0.065 ID 41-62: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.662, -7.836, 0.014, 0.085 ID 42-63: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.622, -7.456, 0.036, 0.070 ID 43-64: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.591, -7.791, 0.039, 0.412 ID 44-66: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.514, -7.488, 0.037, 0.149 ID 45-68: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.524, -7.444, 0.034, 0.072 ID 46-70: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.680, -7.855, 0.033, 0.089 ID 47-71: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.991, -8.055, 0.003, 0.073 8.641, 0.992, 0.129, -2.0, 7.1s ID 48-73: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.607, -7.429, 0.011, 0.067 ID 49-75: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.695, -7.449, 0.030, 0.077 ID 50-76: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.990, -8.055, 0.003, 0.095 9.727, 0.990, 0.163, -2.4, 6.8s ID 51-78: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.711, -7.797, 0.058, 0.083 78.281, 0.369, 10.548, -32.9, 16.9s ID 52-79: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.991, -8.054, 0.003, 0.076 22.578, 0.947, 0.877, -7.8, 7.1s ID 53-82: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.990, -8.055, 0.003, 0.070 16.071, 0.973, 0.445, -5.1, 7.2s ID 54-83: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.694, -7.803, 0.022, 0.068 ID 55-84: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.624, -7.437, 0.020, 0.062 ID 56-85: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.680, -7.855, 0.036, 0.076 ID 57-87: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.645, -7.413, 0.059, 0.048 ID 58-89: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.645, -7.421, 0.013, 0.077 ID 59-91: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.647, -7.822, 0.024, 0.089 ID 60-93: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.647, -7.824, 0.019, 0.077 ID 61-95: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.599, -7.456, 0.031, 0.077 ID 62-96: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.500, -7.840, 0.037, 0.065 ID 63-97: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.712, -7.447, 0.063, 0.088 ID 64-99: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.521, -7.469, 0.037, 0.073 ID 65-100: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.645, -7.824, 0.024, 0.060 ID 66-101: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.581, -7.859, 0.050, 0.088 ID 67-102: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.925, -7.531, 0.038, 0.076 4.221, 0.998, 0.031, -0.2, 24.2s ID 68-103: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.691, -7.606, 0.063, 0.077 ID 69-105: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.584, -7.860, 0.049, 0.088 ID 70-106: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.667, -7.758, 0.035, 0.082 ID 71-107: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.671, -7.767, 0.050, 0.067 ID 72-108: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.990, -8.055, 0.002, 0.068 18.893, 0.963, 0.614, -6.2, 6.8s ID 73-109: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.609, -7.679, 0.037, 0.063 ID 74-110: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.964, -7.600, 0.032, 0.094 4.597, 0.998, 0.036, -0.3, 10.8s ID 75-111: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.792, -7.743, 0.070, 0.072 75.949, 0.406, 9.929, -31.8, 15.7s Refinement failed; continuing search without refined metrics. ID 76-112: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.876, -7.535, 0.038, 0.069 [refine-failed] ID 77-113: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.990, -8.054, 0.002, 0.077 26.530, 0.927, 1.212, -9.5, 14.7s ID 78-114: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.436, -7.515, 0.007, 0.081 ID 79-115: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.479, -7.433, 0.034, 0.076 ID 80-116: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.663, -7.484, 0.064, 0.083 ID 81-117: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.642, -7.389, 0.053, 0.082 ID 82-118: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.643, -7.408, 0.038, 0.075 ID 83-119: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.990, -8.055, 0.002, 0.089 11.889, 0.985, 0.243, -3.3, 6.7s ID 84-121: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.776, -7.769, 0.025, 0.096 76.315, 0.400, 10.025, -31.9, 4.3s ID 85-122: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.620, -7.405, 0.016, 0.091 ID 86-123: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.636, -7.854, 0.021, 0.065 ID 87-124: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.592, -7.864, 0.029, 0.079 ID 88-126: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.639, -7.386, 0.028, 0.078 ID 89-127: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.762, -7.802, 0.040, 0.064 76.019, 0.405, 9.947, -31.8, 33.6s ID 90-130: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.678, -7.855, 0.037, 0.042 ID 91-131: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.581, -7.858, 0.053, 0.087 ID 92-132: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.620, -7.820, 0.012, 0.204 ID 93-133: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.831, -7.802, 0.029, 0.083 60.540, 0.622, 6.309, -24.5, 30.1s Refinement failed; continuing search without refined metrics. ID 94-136: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.886, -7.764, 0.036, 0.078 [refine-failed] ID 95-137: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.990, -8.055, 0.003, 0.095 8.841, 0.992, 0.135, -2.1, 15.2s ID 96-138: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.687, -7.748, 0.017, 0.093 ID 97-139: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.590, -7.820, 0.048, 0.089 ID 98-141: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.593, -7.788, 0.008, 0.060 ID 99-142: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.990, -8.054, 0.004, 0.071 6.349, 0.996, 0.069, -1.1, 8.6s ID 100-143: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.668, -7.855, 0.032, 0.073 ID 101-146: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.839, -7.803, 0.026, 0.080 58.170, 0.651, 5.824, -23.5, 18.2s ID 102-147: * 28 25 9 Cc 7.26 4a 4a 4a 4a 4a 4a 4a , vol=402.3 ų 0.593, -7.864, 0.031, 0.071 Metrics: Wr=4.2263, R2=0.9982, Chi2=0.0307, score=-0.1994, accepted=True, E=-7.8414, dE=0.2134 Early stop: excellent solution found. Final refinement results: Wr=4.2263, R2=0.9982, Chi2=0.0307 Best structure saved to 0518/cifs/Match_O5SbU_9.cif Accepted solution: spg=9, Wr=4.2263, R2=0.9982, Chi2=0.0307, score=-0.1994, E=-7.8414, dE=0.2134, Good fit found for spg=9, but skipping quality-based early stop because dE_global=0.2134 exceeds 0.1000 eV/atom; search may still stop via the structure-budget criterion. Accepted solution found and structure budget reached (102/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 07.6s 2) Structure inference: 54m 43.3s Total: 1h 6m 50.9s Best solution: spg=9, Wr=4.2263, R2=0.9982, Chi2=0.0307, score=-0.1994, E=-7.8414, dE=0.2134, Return best result in spg=9. Best inferred-SG score observed: -0.1994