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O2Si_9
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaO2Si
Crystal Systemmonoclinic
Input SG9
Solved SG9
R20.9972
Chi20.0499
Rwp/Wr4.797
Statusaccepted
Valid Structures94
Candidates168
Total Time1h 6m 08.1s
Search Details
Phase 1 SGs5
Phase 2 Pairs20
Refined Structures77
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
ID 12-18: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.956, -7.912, 0.009, 0.077 5.443, 0.996, 0.064, -0.7, 7.1s [best-energy-ok] ID 13-19: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.902, -6.700, 0.025, 0.097 56.927, 0.601, 7.021, -23.3, 6.0s ID 14-21: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.951, -6.768, 0.031, 0.255 7.218, 0.994, 0.113, -1.4, 10.7s ID 15-22: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.877, -6.549, 0.011, 0.091 51.281, 0.677, 5.698, -20.6, 4.8s ID 16-23: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.933, -6.491, 0.014, 0.088 17.150, 0.964, 0.637, -5.5, 9.3s ID 17-24: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.791, -7.485, 0.012, 0.090 65.243, 0.476, 9.223, -27.2, 7.9s ID 18-25: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.681, -6.351, 0.077, 0.084 ID 19-26: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.926, -5.635, 0.000, 0.091 71.116, 0.378, 10.958, -30.1, 14.2s ID 20-27: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.801, -7.650, 0.020, 0.178 66.222, 0.461, 9.501, -27.7, 6.2s ID 21-28: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.871, -7.666, 0.024, 0.083 49.457, 0.699, 5.300, -19.8, 12.4s Refinement failed; continuing search without refined metrics. ID 22-30: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.829, -7.666, 0.005, 0.068 [refine-failed] ID 23-31: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.604, -6.676, 0.043, 0.076 ID 24-32: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.794, -7.055, 0.004, 0.154 66.385, 0.458, 9.548, -27.8, 16.8s ID 25-34: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.955, -7.910, 0.001, 0.080 5.482, 0.996, 0.065, -0.7, 10.3s ID 26-36: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.946, -7.671, 0.023, 0.075 11.313, 0.984, 0.277, -3.1, 11.6s ID 27-38: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.628, -7.341, 0.000, 0.106 ID 28-39: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.939, -7.679, 0.013, 0.080 17.677, 0.962, 0.677, -5.8, 13.1s ID 29-40: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.840, -6.565, 0.048, 0.086 61.911, 0.529, 8.305, -25.6, 9.3s ID 30-41: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.954, -7.903, 0.005, 0.060 5.492, 0.996, 0.065, -0.7, 8.9s ID 31-42: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.949, -6.645, 0.044, 0.060 20.287, 0.949, 0.892, -6.9, 15.5s ID 32-45: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.939, -7.679, 0.014, 0.077 17.678, 0.962, 0.677, -5.8, 12.3s ID 33-49: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.953, -7.898, 0.013, 0.149 5.483, 0.996, 0.065, -0.7, 8.8s ID 34-51: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.915, -6.429, 0.002, 0.078 68.898, 0.416, 10.285, -29.0, 18.2s ID 35-52: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.550, -6.688, 0.060, 0.078 ID 36-53: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.782, -7.480, 0.017, 0.079 57.804, 0.589, 7.239, -23.7, 15.9s ID 37-55: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.919, -7.662, 0.014, 0.073 7.559, 0.993, 0.124, -1.6, 8.1s ID 38-56: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.550, -6.686, 0.062, 0.092 ID 39-57: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.928, -7.672, 0.015, 0.069 23.429, 0.932, 1.189, -8.2, 15.9s ID 40-58: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.945, -7.671, 0.023, 0.094 10.305, 0.987, 0.230, -2.7, 9.7s ID 41-59: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.886, -7.650, 0.013, 0.082 50.647, 0.684, 5.558, -20.3, 6.0s ID 42-60: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.875, -7.647, 0.036, 0.086 36.452, 0.837, 2.879, -13.9, 20.5s ID 43-61: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.952, -7.912, 0.005, 0.068 5.443, 0.996, 0.064, -0.7, 8.3s ID 44-62: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.954, -7.901, 0.004, 0.072 4.801, 0.997, 0.050, -0.4, 9.3s [best-energy-ok] ID 45-63: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.916, -6.420, 0.001, 0.087 24.630, 0.925, 1.314, -8.7, 22.2s ID 46-64: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.897, -6.317, 0.019, 0.284 61.090, 0.541, 8.086, -25.2, 28.9s ID 47-66: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.907, -7.661, 0.014, 0.073 28.719, 0.899, 1.787, -10.5, 28.4s ID 48-67: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.783, -7.646, 0.020, 0.255 68.121, 0.429, 10.054, -28.6, 5.2s ID 49-69: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.846, -6.636, 0.032, 0.041 24.249, 0.928, 1.274, -8.6, 18.4s ID 50-70: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.935, -7.386, 0.051, 0.086 10.234, 0.987, 0.227, -2.7, 9.5s ID 51-71: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.917, -7.663, 0.008, 0.066 30.019, 0.889, 1.952, -11.1, 25.1s ID 52-73: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.929, -7.673, 0.011, 0.051 60.752, 0.546, 7.997, -25.1, 7.8s ID 53-74: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.878, -7.645, 0.037, 0.075 26.153, 0.916, 1.482, -9.4, 23.2s ID 54-75: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.955, -7.903, 0.006, 0.073 4.801, 0.997, 0.050, -0.4, 9.6s [best-energy-ok] ID 55-77: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.897, -6.686, 0.027, 0.075 56.762, 0.604, 6.981, -23.2, 7.7s ID 56-78: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.793, -7.484, 0.004, 0.099 64.988, 0.480, 9.151, -27.1, 10.5s ID 57-79: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.805, -6.835, 0.026, 0.313 32.010, 0.874, 2.220, -11.9, 34.4s ID 58-80: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.946, -7.670, 0.023, 0.089 11.073, 0.985, 0.266, -3.0, 9.4s ID 59-81: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.940, -7.381, 0.051, 0.066 10.120, 0.987, 0.222, -2.6, 8.6s ID 60-82: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.945, -7.672, 0.023, 0.087 10.544, 0.986, 0.241, -2.8, 9.9s ID 61-83: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.800, -7.035, 0.011, 0.079 77.613, 0.259, 13.051, -33.3, 7.0s ID 62-85: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.889, -7.654, 0.015, 0.083 30.168, 0.888, 1.972, -11.1, 28.9s ID 63-86: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.831, -7.662, 0.004, 0.089 65.734, 0.468, 9.362, -27.5, 49.5s ID 64-87: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.836, -6.240, 0.000, 0.079 57.572, 0.592, 7.181, -23.6, 8.3s ID 65-89: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.886, -7.648, 0.014, 0.091 50.388, 0.688, 5.501, -20.2, 7.1s ID 66-91: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.955, -7.906, 0.001, 0.078 4.797, 0.997, 0.050, -0.4, 13.0s [best-energy-ok] ID 67-92: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.886, -7.653, 0.013, 0.092 29.410, 0.894, 1.874, -10.8, 32.6s ID 68-93: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.876, -7.647, 0.037, 0.052 52.215, 0.665, 5.907, -21.1, 19.9s ID 69-94: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.779, -7.656, 0.012, 0.046 67.758, 0.435, 9.947, -28.4, 5.9s ID 70-95: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.768, -6.618, 0.049, 0.080 ID 71-96: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.954, -7.900, 0.010, 0.079 5.484, 0.996, 0.065, -0.7, 8.4s ID 72-99: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.799, -7.665, 0.000, 0.086 71.184, 0.377, 10.978, -30.1, 25.8s ID 73-100: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.943, -7.662, 0.023, 0.260 9.679, 0.988, 0.203, -2.4, 7.7s ID 74-101: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.879, -7.668, 0.012, 0.051 64.588, 0.487, 9.038, -26.9, 12.7s ID 75-102: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.639, -6.670, 0.061, 0.069 ID 76-103: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.955, -7.912, 0.000, 0.065 5.484, 0.996, 0.065, -0.7, 8.6s ID 77-104: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.955, -7.905, 0.000, 0.085 5.489, 0.996, 0.065, -0.7, 10.4s ID 78-105: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.889, -7.643, 0.016, 0.235 20.978, 0.946, 0.953, -7.2, 15.5s ID 79-106: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.873, -7.666, 0.024, 0.110 79.559, 0.221, 13.714, -34.2, 12.6s ID 80-109: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.859, -6.751, 0.031, 0.075 61.258, 0.538, 8.130, -25.3, 8.5s ID 81-110: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.908, -6.690, 0.031, 0.087 56.150, 0.612, 6.831, -22.9, 7.2s ID 82-111: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.606, -6.704, 0.065, 0.074 ID 83-114: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.758, -6.892, 0.020, 0.089 ID 84-115: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.956, -7.912, 0.007, 0.078 5.482, 0.996, 0.065, -0.7, 9.4s ID 85-116: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.765, -6.618, 0.046, 0.059 ID 86-117: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.936, -6.610, 0.003, 0.087 16.629, 0.966, 0.599, -5.3, 10.6s ID 87-119: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.722, -7.302, 0.023, 0.077 Refinement failed; continuing search without refined metrics. ID 88-120: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.922, -6.626, 0.025, 0.096 [refine-failed] ID 89-121: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.858, -6.545, 0.049, 0.070 62.629, 0.518, 8.498, -26.0, 16.0s ID 90-122: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.899, -6.527, 0.029, 0.083 27.513, 0.907, 1.640, -10.0, 22.1s ID 91-123: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.955, -7.908, 0.002, 0.082 5.483, 0.996, 0.065, -0.7, 9.1s ID 92-124: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.931, -7.024, 0.008, 0.063 50.616, 0.685, 5.551, -20.3, 7.0s ID 93-125: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.895, -7.635, 0.015, 0.285 19.976, 0.951, 0.865, -6.7, 15.5s ID 94-126: * 24 22 9 Cc 2.07 4a 4a 4a 4a 4a 4a , vol=384.9 ų 0.951, -6.745, 0.037, 0.062 8.729, 0.991, 0.165, -2.0, 7.6s Metrics: Wr=4.7970, R2=0.9972, Chi2=0.0499, score=-0.4330, accepted=True, E=-7.9060, dE=0.0061 Early stop: excellent solution found. Final refinement results: Wr=4.7970, R2=0.9972, Chi2=0.0499 Best structure saved to 0518/cifs/Match_O2Si_9.cif Accepted solution: spg=9, Wr=4.7970, R2=0.9972, Chi2=0.0499, score=-0.4330, E=-7.9060, dE=0.0061, Good fit found early: spg=9, R2=0.9972, Chi2=0.0499, dE_global=0.0061. Stopping search after pair 1/20 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 38.2s 2) Structure inference: 56m 29.9s Total: 1h 6m 08.1s Best solution: spg=9, Wr=4.7970, R2=0.9972, Chi2=0.0499, score=-0.4330, E=-7.9060, dE=0.0061, Return best result in spg=9. Best inferred-SG score observed: -0.4330