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O2Si_15
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaO2Si
Crystal Systemmonoclinic
Input SG15
Solved SG9
R20.997
Chi20.0307
Rwp/Wr5.2741
Statusaccepted
Valid Structures107
Candidates1074
Total Time1h 16m 32.5s
Search Details
Phase 1 SGs34
Phase 2 Pairs244
Refined Structures47
Refine Failures4
Reached maximum structure limit and Stop further generation.
Log Preview
ID 27-39: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.693, -7.214, 0.022, 0.204 ID 28-42: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.826, -7.282, 0.009, 0.093 16.692, 0.969, 0.308, -5.3, 13.8s ID 29-43: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.760, -6.099, 0.005, 0.089 ID 30-44: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.659, -5.942, 0.009, 0.068 Refinement failed; continuing search without refined metrics. ID 31-45: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.840, -6.698, 0.020, 0.112 [refine-failed] ID 32-46: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.727, -6.133, 0.015, 0.077 ID 33-47: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.679, -6.246, 0.001, 0.380 ID 34-48: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.511, -7.315, 0.051, 0.068 ID 35-51: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.843, -6.343, 0.003, 0.101 53.824, 0.683, 3.199, -21.1, 15.7s ID 36-53: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.896, -7.904, 0.006, 0.053 5.274, 0.997, 0.031, -0.6, 8.5s [best-energy-ok] ID 37-55: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.731, -6.968, 0.002, 0.048 ID 38-56: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.713, -6.903, 0.002, 0.073 ID 39-57: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.794, -7.123, 0.036, 0.053 69.502, 0.471, 5.334, -28.2, 7.1s ID 40-62: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.630, -6.409, 0.006, 0.227 ID 41-63: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.689, -6.210, 0.018, 0.159 ID 42-65: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.893, -7.884, 0.005, 0.259 5.283, 0.997, 0.031, -0.6, 11.9s ID 43-66: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.568, -7.637, 0.002, 0.084 ID 44-67: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.886, -6.762, 0.015, 0.071 35.860, 0.859, 1.420, -13.3, 20.9s ID 45-68: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.879, -6.591, 0.000, 0.073 20.283, 0.955, 0.454, -6.8, 13.7s ID 46-69: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.758, -7.222, 0.038, 0.090 ID 47-70: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.908, -6.737, 0.012, 0.069 6.654, 0.995, 0.049, -1.2, 53.2s ID 48-72: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.899, -7.906, 0.002, 0.068 5.282, 0.997, 0.031, -0.6, 9.0s ID 49-73: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.563, -7.638, 0.000, 0.057 ID 50-74: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.768, -7.123, 0.037, 0.065 ID 51-76: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.767, -7.124, 0.040, 0.066 ID 52-77: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.899, -7.904, 0.000, 0.062 5.277, 0.997, 0.031, -0.6, 9.4s ID 53-78: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.895, -7.883, 0.001, 0.217 5.285, 0.997, 0.031, -0.6, 10.9s ID 54-79: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.906, -6.759, 0.009, 0.091 6.716, 0.995, 0.050, -1.2, 12.8s ID 55-80: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.571, -7.635, 0.008, 0.076 ID 56-81: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.708, -7.164, 0.003, 0.388 ID 57-82: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.791, -7.122, 0.035, 0.075 69.834, 0.466, 5.386, -28.3, 7.4s ID 58-83: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.899, -7.904, 0.006, 0.055 5.277, 0.997, 0.031, -0.6, 8.5s ID 59-84: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.762, -7.129, 0.039, 0.091 ID 60-85: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.707, -7.214, 0.021, 0.074 ID 61-86: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.491, -7.376, 0.032, 0.091 ID 62-87: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.845, -7.115, 0.003, 0.095 55.922, 0.658, 3.453, -22.1, 5.7s ID 63-91: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.894, -7.902, 0.002, 0.057 5.278, 0.997, 0.031, -0.6, 15.4s Refinement failed; continuing search without refined metrics. ID 64-92: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.787, -7.256, 0.025, 0.156 [refine-failed] ID 65-93: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.688, -7.210, 0.022, 0.203 ID 66-94: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.566, -7.168, 0.003, 0.114 ID 67-95: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.895, -7.901, 0.006, 0.069 5.279, 0.997, 0.031, -0.6, 17.4s ID 68-96: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.578, -7.047, 0.002, 0.112 ID 69-97: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.899, -7.906, 0.000, 0.057 5.278, 0.997, 0.031, -0.6, 9.4s ID 70-100: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.692, -5.933, 0.019, 0.098 ID 71-101: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.581, -6.236, 0.005, 0.077 ID 72-103: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.884, -7.889, 0.008, 0.073 46.230, 0.766, 2.360, -17.8, 13.0s ID 73-104: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.583, -7.638, 0.004, 0.093 ID 74-105: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.811, -5.622, 0.014, 0.097 29.209, 0.907, 0.942, -10.5, 36.3s ID 75-106: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.891, -7.894, 0.007, 0.236 5.277, 0.997, 0.031, -0.6, 9.4s ID 76-107: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.712, -6.175, 0.006, 0.159 Refinement failed; continuing search without refined metrics. ID 77-108: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.867, -6.436, 0.004, 0.093 [refine-failed] ID 78-109: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.867, -6.703, 0.002, 0.076 8.702, 0.992, 0.084, -2.0, 22.0s ID 79-110: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.798, -7.121, 0.038, 0.083 68.221, 0.490, 5.140, -27.6, 7.6s ID 80-111: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.567, -7.639, 0.003, 0.071 ID 81-112: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.633, -7.075, 0.007, 0.086 ID 82-114: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.918, -6.754, 0.011, 0.066 6.652, 0.995, 0.049, -1.2, 11.1s ID 83-115: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.567, -7.636, 0.006, 0.073 ID 84-116: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.772, -5.811, 0.002, 0.218 ID 85-117: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.601, -6.910, 0.000, 0.079 ID 86-118: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.767, -7.237, 0.025, 0.080 ID 87-119: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.909, -6.620, 0.023, 0.081 7.084, 0.995, 0.055, -1.4, 15.0s ID 88-120: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.562, -7.055, 0.012, 0.081 ID 89-121: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.577, -7.125, 0.008, 0.079 ID 90-122: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.883, -7.889, 0.006, 0.081 34.941, 0.866, 1.348, -12.9, 13.5s ID 91-123: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.583, -7.099, 0.020, 0.074 ID 92-124: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.730, -6.847, 0.017, 0.162 Refinement failed; continuing search without refined metrics. ID 93-125: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.858, -5.600, 0.022, 0.066 [refine-failed] ID 94-126: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.644, -6.192, 0.001, 0.080 ID 95-127: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.867, -6.582, 0.012, 0.092 18.875, 0.961, 0.393, -6.2, 39.2s ID 96-128: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.640, -6.230, 0.001, 0.183 ID 97-129: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.558, -7.198, 0.014, 0.097 ID 98-130: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.579, -7.096, 0.020, 0.083 ID 99-131: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.885, -7.892, 0.006, 0.128 5.285, 0.997, 0.031, -0.6, 10.9s ID 100-132: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.769, -6.553, 0.008, 0.081 ID 101-134: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.752, -6.186, 0.016, 0.085 ID 102-135: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.911, -6.751, 0.011, 0.251 5.638, 0.997, 0.035, -0.8, 13.7s ID 103-136: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.670, -7.121, 0.004, 0.072 ID 104-140: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.884, -7.889, 0.010, 0.083 5.286, 0.997, 0.031, -0.6, 12.2s ID 105-141: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.790, -7.237, 0.025, 0.076 55.385, 0.664, 3.388, -21.8, 8.2s ID 106-143: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.884, -7.889, 0.008, 0.074 5.285, 0.997, 0.031, -0.6, 12.6s ID 107-145: * 24 22 9 Cc 1.79 4a 4a 4a 4a 4a 4a , vol=445.0 ų 0.495, -7.372, 0.032, 0.173 Metrics: Wr=5.2741, R2=0.9970, Chi2=0.0307, score=-0.6204, accepted=True, E=-7.9044, dE=0.0013 Early stop: excellent solution found. Final refinement results: Wr=5.2741, R2=0.9970, Chi2=0.0307 Best structure saved to 0518/cifs/Match_O2Si_9.cif Accepted solution: spg=9, Wr=5.2741, R2=0.9970, Chi2=0.0307, score=-0.6204, E=-7.9044, dE=0.0013, Good fit found early: spg=9, R2=0.9970, Chi2=0.0307, dE_global=0.0013. Stopping search after pair 1/244 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 15m 19.2s 2) Structure inference: 1h 1m 13.3s Total: 1h 16m 32.5s Best solution: spg=9, Wr=5.2741, R2=0.9970, Chi2=0.0307, score=-0.6204, E=-7.9044, dE=0.0013, Return best result in spg=9. Best inferred-SG score observed: -0.6204