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F8Fe3H4O2_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF8Fe3H4O2
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9979
Chi20.047
Rwp/Wr4.2775
Statusaccepted
Valid Structures103
Candidates1
Total Time1h 42m 17.4s
Search Details
Phase 1 SGs7
Phase 2 Pairs1
Refined Structures97
Refine Failures6
Reached maximum structure limit and Stop further generation.
Log Preview
ID 24-55: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.972, -5.197, 0.006, 0.060 4.278, 0.998, 0.047, -0.2, 6.5s ID 25-56: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.930, -4.937, 0.019, 0.064 31.540, 0.884, 2.554, -11.8, 22.8s ID 26-59: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.957, -4.804, 0.022, 0.065 4.591, 0.998, 0.054, -0.4, 11.1s ID 27-62: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.968, -4.926, 0.010, 0.098 4.598, 0.998, 0.054, -0.4, 9.8s ID 28-64: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.968, -4.926, 0.010, 0.048 4.598, 0.998, 0.054, -0.4, 8.6s ID 29-67: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.878, -4.762, 0.010, 0.076 59.017, 0.592, 8.942, -24.5, 4.4s ID 30-68: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.966, -4.926, 0.010, 0.064 4.593, 0.998, 0.054, -0.4, 10.9s ID 31-69: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.978, -5.218, 0.007, 0.080 4.278, 0.998, 0.047, -0.2, 7.2s ID 32-73: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.970, -5.197, 0.000, 0.343 4.278, 0.998, 0.047, -0.2, 6.8s ID 33-74: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.914, -4.484, 0.007, 0.419 31.060, 0.887, 2.477, -11.6, 21.3s ID 34-78: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.946, -4.870, 0.022, 0.089 20.084, 0.953, 1.036, -6.8, 12.0s ID 35-80: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.964, -5.179, 0.012, 0.383 4.278, 0.998, 0.047, -0.2, 8.4s ID 36-81: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.918, -4.785, 0.037, 0.094 26.386, 0.919, 1.787, -9.5, 15.8s ID 37-82: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.960, -5.048, 0.003, 0.068 10.642, 0.987, 0.291, -2.8, 7.5s ID 38-85: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.963, -4.905, 0.016, 0.085 4.598, 0.998, 0.054, -0.4, 10.0s ID 39-87: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.958, -5.045, 0.002, 0.074 10.469, 0.987, 0.281, -2.8, 8.8s ID 40-91: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.930, -4.766, 0.016, 0.066 17.145, 0.966, 0.755, -5.6, 18.4s ID 41-93: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.941, -4.870, 0.018, 0.075 12.915, 0.980, 0.428, -3.8, 12.0s ID 42-94: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.857, -4.604, 0.022, 0.092 60.461, 0.572, 9.385, -25.2, 5.3s ID 43-99: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.898, -4.944, 0.011, 0.070 50.267, 0.704, 6.487, -20.3, 4.5s ID 44-103: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.961, -5.049, 0.004, 0.069 11.023, 0.986, 0.312, -3.0, 7.4s ID 45-104: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.960, -4.808, 0.001, 0.065 4.590, 0.998, 0.054, -0.4, 9.4s ID 46-107: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.915, -4.354, 0.021, 0.068 12.710, 0.981, 0.415, -3.7, 17.1s ID 47-110: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.912, -4.137, 0.018, 0.365 9.723, 0.989, 0.243, -2.5, 8.5s ID 48-112: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.939, -4.857, 0.011, 0.068 25.868, 0.922, 1.718, -9.3, 12.5s ID 49-113: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.972, -5.203, 0.011, 0.080 4.278, 0.998, 0.047, -0.2, 7.8s ID 50-116: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.833, -4.598, 0.013, 0.074 51.658, 0.688, 6.851, -21.0, 8.8s ID 51-117: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.963, -5.166, 0.011, 0.261 4.279, 0.998, 0.047, -0.2, 19.7s ID 52-119: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.956, -5.044, 0.001, 0.086 11.006, 0.986, 0.311, -3.0, 7.9s ID 53-123: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.978, -5.216, 0.002, 0.091 4.278, 0.998, 0.047, -0.2, 7.2s ID 54-124: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.881, -4.685, 0.026, 0.085 30.979, 0.888, 2.464, -11.6, 16.1s ID 55-125: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.973, -5.196, 0.009, 0.064 4.278, 0.998, 0.047, -0.2, 8.8s ID 56-128: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.921, -4.315, 0.022, 0.328 21.528, 0.946, 1.190, -7.4, 11.1s ID 57-129: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.954, -5.038, 0.014, 0.070 9.337, 0.990, 0.224, -2.3, 6.9s ID 58-130: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.884, -4.812, 0.027, 0.282 58.226, 0.603, 8.704, -24.1, 5.3s ID 59-131: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.978, -5.218, 0.006, 0.051 4.307, 0.998, 0.048, -0.2, 7.6s ID 60-133: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.971, -5.201, 0.011, 0.095 4.279, 0.998, 0.047, -0.2, 7.8s ID 61-134: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.932, -4.356, 0.022, 0.066 8.024, 0.992, 0.165, -1.8, 8.8s ID 62-137: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.961, -4.803, 0.000, 0.093 4.595, 0.998, 0.054, -0.4, 8.1s ID 63-138: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.934, -4.855, 0.023, 0.083 52.123, 0.682, 6.975, -21.2, 7.1s ID 64-139: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.975, -5.213, 0.005, 0.080 4.279, 0.998, 0.047, -0.2, 10.1s ID 65-144: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.957, -5.046, 0.017, 0.062 10.401, 0.987, 0.278, -2.7, 7.6s ID 66-145: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.890, -4.961, 0.017, 0.076 22.250, 0.942, 1.271, -7.7, 15.5s ID 67-147: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.945, -4.953, 0.003, 0.082 18.663, 0.959, 0.894, -6.2, 10.4s ID 68-151: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.953, -4.845, 0.024, 0.064 4.761, 0.997, 0.058, -0.4, 54.7s ID 69-152: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.901, -4.788, 0.028, 0.083 31.856, 0.881, 2.605, -11.9, 19.3s ID 70-156: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.915, -4.508, 0.039, 0.161 25.289, 0.925, 1.642, -9.1, 13.6s ID 71-158: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.966, -4.926, 0.010, 0.086 12.009, 0.983, 0.370, -3.4, 8.9s Refinement failed; continuing search without refined metrics. ID 72-159: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.939, -4.518, 0.005, 0.053 [refine-failed] Refinement failed; continuing search without refined metrics. ID 73-160: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.873, -4.553, 0.001, 0.072 [refine-failed] Refinement failed; continuing search without refined metrics. ID 74-163: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.859, -4.686, 0.010, 0.057 [refine-failed] ID 75-164: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.959, -4.535, 0.006, 0.076 4.912, 0.997, 0.062, -0.5, 28.8s ID 76-168: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.961, -5.047, 0.007, 0.063 10.772, 0.986, 0.298, -2.9, 8.5s ID 77-169: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.959, -5.047, 0.004, 0.077 10.574, 0.987, 0.287, -2.8, 8.4s ID 78-172: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.894, -4.963, 0.020, 0.070 22.884, 0.939, 1.344, -8.0, 15.2s ID 79-174: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.877, -4.742, 0.002, 0.082 64.813, 0.508, 10.785, -27.3, 4.2s ID 80-175: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.887, -4.825, 0.006, 0.098 50.253, 0.704, 6.483, -20.3, 6.3s ID 81-180: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.902, -4.787, 0.028, 0.066 28.091, 0.908, 2.026, -10.3, 17.7s ID 82-181: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.965, -4.906, 0.017, 0.099 4.592, 0.998, 0.054, -0.4, 9.7s ID 83-182: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.968, -4.926, 0.008, 0.088 4.599, 0.998, 0.054, -0.4, 8.4s ID 84-183: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.972, -5.204, 0.011, 0.058 4.278, 0.998, 0.047, -0.2, 7.8s ID 85-185: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.978, -5.217, 0.004, 0.093 4.278, 0.998, 0.047, -0.2, 6.4s ID 86-187: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.867, -4.609, 0.002, 0.075 59.292, 0.589, 9.025, -24.6, 7.0s ID 87-192: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.977, -5.217, 0.003, 0.079 4.278, 0.998, 0.047, -0.2, 7.9s ID 88-195: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.977, -5.216, 0.005, 0.076 4.334, 0.998, 0.048, -0.2, 8.1s Refinement failed; continuing search without refined metrics. ID 89-197: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.873, -4.758, 0.009, 0.087 [refine-failed] ID 90-199: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.974, -5.195, 0.011, 0.083 4.278, 0.998, 0.047, -0.2, 17.1s ID 91-200: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.944, -4.949, 0.005, 0.095 29.889, 0.895, 2.294, -11.1, 12.6s ID 92-203: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.973, -5.203, 0.009, 0.072 4.278, 0.998, 0.047, -0.2, 8.3s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 93-205: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.898, -4.604, 0.013, 0.079 [refine-failed] ID 94-209: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.926, -4.484, 0.016, 0.297 24.215, 0.931, 1.505, -8.6, 19.0s ID 95-210: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.972, -5.204, 0.008, 0.087 4.278, 0.998, 0.047, -0.2, 7.9s ID 96-214: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.870, -4.759, 0.010, 0.074 59.683, 0.583, 9.145, -24.8, 33.9s ID 97-217: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.972, -5.204, 0.013, 0.090 4.279, 0.998, 0.047, -0.2, 8.4s ID 98-218: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.902, -4.670, 0.020, 0.086 27.950, 0.909, 2.006, -10.2, 17.8s ID 99-219: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.968, -4.927, 0.008, 0.062 9.877, 0.989, 0.250, -2.5, 7.5s ID 100-221: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.944, -4.880, 0.023, 0.076 23.822, 0.934, 1.457, -8.4, 13.7s ID 101-223: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.976, -5.216, 0.001, 0.091 4.278, 0.998, 0.047, -0.2, 8.1s ID 102-225: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.875, -4.717, 0.013, 0.065 56.085, 0.632, 8.075, -23.1, 27.5s ID 103-230: * 34 15 12 C2/m 3.02 8j 4i 4h 4f 2a 8j 4i , vol=391.5 ų 0.883, -4.828, 0.012, 0.088 52.149, 0.682, 6.982, -21.2, 7.1s Metrics: Wr=4.2775, R2=0.9979, Chi2=0.0470, score=-0.2236, accepted=True, E=-5.2032, dE=0.0147 Early stop: excellent solution found. Final refinement results: Wr=4.2775, R2=0.9979, Chi2=0.0470 Best structure saved to 0518/cifs/Match_F8Fe3H4O2_12.cif Accepted solution: spg=12, Wr=4.2775, R2=0.9979, Chi2=0.0470, score=-0.2236, E=-5.2032, dE=0.0147, Good fit found early: spg=12, R2=0.9979, Chi2=0.0470, dE_global=0.0147. Stopping search after pair 1/1 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 03.1s 2) Structure inference: 1h 36m 14.4s Total: 1h 42m 17.4s Best solution: spg=12, Wr=4.2775, R2=0.9979, Chi2=0.0470, score=-0.2236, E=-5.2032, dE=0.0147, Return best result in spg=12. Best inferred-SG score observed: -0.2236