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O2S_41
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaO2S
Crystal Systemorthorhombic
Input SG41
Solved SG9
R20.9811
Chi20.1492
Rwp/Wr12.7363
Statusbest_result
Valid Structures71
Candidates4216
Total Time32m 04.7s
Search Details
Phase 1 SGs122
Phase 2 Pairs1817
Refined Structures24
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
1813 7 62 1248.9 0.0189 1428 30 6.398 23.651 6.760 7.811 1814 7 62 1439.9 0.0289 1306 20 6.406 8.493 8.875 19.104 1815 7 62 1283.6 0.0338 1736 15 6.478 3.534 10.962 33.135 1816 7 62 1205.4 0.0266 1438 27 6.872 3.527 13.036 26.216 1817 7 62 1283.6 0.0338 2002 15 6.957 33.135 3.534 10.962 [Pair 1/1817] vol=304.1 ų, spg=21, dims= 6.990 6.500 6.692: 1 WP choices. WP #1: spg=21, count=7, dof=1, n_wps=2, wyckoff=[['4k'], ['2a']] ID 1-1: * 6 4 21 C222 0.70 4k 2a , vol=304.1 ų 0.717, -1.638, 0.003, 0.000 68.104, 0.459, 4.266, -27.4, 12.9s [best-energy-ok] ID 2-2: * 6 4 21 C222 0.70 4k 2a , vol=304.1 ų 0.416, -2.840, 0.028, 0.000 Metrics: Wr=68.1044, R2=0.4588, Chi2=4.2663, score=-27.4068, accepted=False, E=-1.6375, dE=1.2029 Final refinement results: Wr=68.1044, R2=0.4588, Chi2=4.2663 Best structure saved to 0510/cifs/Match_O2S_21.cif [Pair 2/1817] vol=304.2 ų, spg=9, dims= 6.992 6.501 6.692 89.960: 1 WP choices. WP #1: spg=9, count=5, dof=18, n_wps=6, wyckoff=[['4a', '4a', '4a', '4a'], ['4a', '4a']] ID 3-1: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.592, -5.545, 0.040, 0.085 ID 4-3: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.477, -5.592, 0.043, 0.212 ID 5-4: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.746, -5.496, 0.063, 0.054 53.740, 0.663, 2.656, -21.0, 3.3s [best-energy-ok] ID 6-5: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.544, -4.417, 0.029, 0.088 ID 7-6: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.837, -4.978, 0.018, 0.071 26.906, 0.916, 0.666, -9.5, 7.7s ID 8-7: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.708, -4.960, 0.042, 0.072 ID 9-8: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.592, -4.967, 0.002, 0.073 ID 10-9: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.820, -5.524, 0.058, 0.076 26.302, 0.919, 0.636, -9.3, 7.7s [best-energy-ok] ID 11-12: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.738, -4.972, 0.022, 0.086 ID 12-13: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.525, -5.638, 0.032, 0.125 ID 13-15: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.871, -4.798, 0.055, 0.080 18.396, 0.961, 0.311, -6.0, 6.8s ID 14-16: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.761, -5.586, 0.036, 0.077 16.970, 0.966, 0.265, -5.4, 9.0s [best-energy-ok] ID 15-18: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.558, -4.876, 0.027, 0.081 ID 16-20: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.531, -5.639, 0.030, 0.057 ID 17-22: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.576, -5.546, 0.044, 0.063 ID 18-23: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.613, -5.563, 0.048, 0.068 ID 19-26: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.493, -4.842, 0.058, 0.079 ID 20-27: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.758, -5.021, 0.016, 0.074 ID 21-29: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.612, -5.621, 0.039, 0.046 ID 22-31: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.485, -5.580, 0.045, 0.076 ID 23-32: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.872, -5.563, 0.006, 0.078 12.736, 0.981, 0.149, -3.7, 9.0s [best-energy-ok] ID 24-33: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.819, -4.381, 0.025, 0.081 18.717, 0.959, 0.322, -6.1, 20.9s ID 25-34: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.706, -5.568, 0.046, 0.079 20.920, 0.949, 0.403, -7.0, 13.9s ID 26-35: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.653, -5.541, 0.049, 0.072 ID 27-36: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.463, -4.955, 0.041, 0.054 ID 28-37: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.576, -5.535, 0.053, 0.062 ID 29-38: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.606, -4.609, 0.020, 0.069 ID 30-43: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.516, -5.609, 0.040, 0.076 ID 31-44: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.807, -4.964, 0.038, 0.071 18.098, 0.962, 0.301, -5.9, 9.6s ID 32-48: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.591, -4.865, 0.012, 0.158 ID 33-49: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.542, -5.557, 0.043, 0.096 ID 34-52: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.807, -4.862, 0.059, 0.060 21.782, 0.945, 0.436, -7.4, 9.8s ID 35-55: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.727, -5.011, 0.031, 0.068 ID 36-56: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.856, -4.931, 0.030, 0.088 17.858, 0.963, 0.293, -5.8, 13.7s ID 37-57: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.567, -5.572, 0.037, 0.067 ID 38-58: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.576, -5.625, 0.029, 0.107 ID 39-59: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.596, -4.969, 0.013, 0.061 ID 40-60: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.722, -5.580, 0.041, 0.093 21.054, 0.948, 0.408, -7.1, 18.5s ID 41-61: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.468, -4.916, 0.037, 0.070 ID 42-62: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.640, -5.580, 0.037, 0.078 ID 43-63: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.623, -5.618, 0.037, 0.078 ID 44-64: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.530, -5.598, 0.040, 0.047 ID 45-65: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.620, -5.578, 0.041, 0.078 ID 46-66: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.731, -5.555, 0.048, 0.084 21.710, 0.945, 0.434, -7.4, 12.2s ID 47-67: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.765, -5.555, 0.049, 0.069 18.559, 0.960, 0.317, -6.0, 11.2s ID 48-68: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.492, -4.854, 0.051, 0.163 ID 49-70: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.462, -4.865, 0.038, 0.083 ID 50-71: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.828, -4.310, 0.041, 0.096 18.382, 0.961, 0.311, -6.0, 12.3s ID 51-72: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.504, -4.808, 0.042, 0.074 ID 52-73: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.763, -5.565, 0.044, 0.055 20.820, 0.949, 0.399, -7.0, 9.6s ID 53-76: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.666, -5.540, 0.048, 0.166 ID 54-77: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.497, -5.555, 0.042, 0.062 ID 55-81: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.559, -4.438, 0.015, 0.056 ID 56-82: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.599, -4.954, 0.009, 0.060 ID 57-83: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.783, -5.539, 0.035, 0.073 21.539, 0.946, 0.427, -7.3, 9.1s ID 58-85: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.890, -4.912, 0.011, 0.081 13.313, 0.979, 0.163, -3.9, 7.1s ID 59-87: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.760, -5.538, 0.034, 0.070 19.380, 0.956, 0.345, -6.4, 8.6s ID 60-88: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.809, -5.502, 0.039, 0.084 56.844, 0.623, 2.972, -22.4, 25.6s ID 61-90: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.621, -4.942, 0.039, 0.080 ID 62-93: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.813, -4.976, 0.012, 0.098 26.230, 0.920, 0.633, -9.2, 9.5s ID 63-94: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.617, -5.506, 0.049, 0.098 ID 64-95: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.634, -5.470, 0.002, 0.083 ID 65-98: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.691, -5.564, 0.041, 0.091 ID 66-100: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.587, -5.555, 0.046, 0.091 ID 67-102: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.722, -5.547, 0.051, 0.089 69.270, 0.440, 4.414, -27.9, 3.6s ID 68-103: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.631, -5.616, 0.033, 0.101 ID 69-104: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.604, -5.563, 0.049, 0.066 ID 70-106: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.518, -5.598, 0.041, 0.071 ID 71-108: * 24 22 9 Cc 2.80 4a 4a 4a 4a 4a 4a , vol=304.2 ų 0.860, -4.959, 0.035, 0.074 25.212, 0.926, 0.585, -8.8, 7.2s Metrics: Wr=12.7363, R2=0.9811, Chi2=0.1492, score=-3.6527, accepted=False, E=-5.5625, dE=0.0766 Final refinement results: Wr=12.7363, R2=0.9811, Chi2=0.1492 Best structure saved to 0510/cifs/Match_O2S_9.cif Excellent r2 fit (not strictly accepted: R2=0.9811, Chi2=0.1492, dE_global=0.0766) for spg=9. Will finish remaining WPs for pair 2, then stop. Stopping after pair 2/1817 (excellent r2 fit found; all WPs for this pair have been explored). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 53.3s 2) Structure inference: 22m 11.4s Total: 32m 04.7s No acceptance; return best result in spg=9 Best inferred-SG score observed: -3.6527