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Bi4GdO8_8
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBi4GdO8
Crystal Systemmonoclinic
Input SG8
Solved SG5
R20.9972
Chi20.0457
Rwp/Wr5.1469
Statusaccepted
Valid Structures87
Candidates52
Total Time59m 43.4s
Search Details
Phase 1 SGs28
Phase 2 Pairs16
Refined Structures51
Refine Failures3
Reached maximum structure limit and Stop further generation.
Log Preview
ID 6-11: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.976, -6.709, 0.017, 0.071 6.024, 0.996, 0.063, -0.9, 14.1s ID 7-12: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.983, -6.888, 0.002, 0.207 8.196, 0.993, 0.116, -1.8, 16.5s [best-energy-ok] ID 8-13: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.482, -6.775, 0.050, 0.051 ID 9-15: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.705, -6.383, 0.009, 0.068 ID 10-16: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.511, -6.381, 0.017, 0.091 ID 11-18: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.984, -6.895, 0.007, 0.083 11.718, 0.986, 0.237, -3.3, 14.8s ID 12-23: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.968, -6.728, 0.001, 0.079 5.223, 0.997, 0.047, -0.6, 12.6s ID 13-24: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.516, -6.531, 0.050, 0.071 ID 14-25: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.834, -6.387, 0.025, 0.082 53.526, 0.701, 4.940, -21.3, 34.8s ID 15-26: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.904, -6.731, 0.009, 0.084 9.132, 0.991, 0.144, -2.2, 10.7s ID 16-27: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.772, -6.701, 0.022, 0.088 70.853, 0.476, 8.656, -29.4, 14.8s ID 17-30: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.499, -6.342, 0.008, 0.086 ID 18-32: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.981, -6.796, 0.016, 0.087 5.384, 0.997, 0.050, -0.7, 14.7s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 19-34: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.924, -6.765, 0.007, 0.059 [refine-failed] ID 20-35: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.987, -6.900, 0.021, 0.074 5.358, 0.997, 0.050, -0.7, 21.8s [best-energy-ok] ID 21-36: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.777, -6.389, 0.004, 0.075 ID 22-37: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.972, -6.372, 0.009, 0.076 11.224, 0.987, 0.217, -3.1, 14.7s ID 23-39: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.445, -6.682, 0.036, 0.096 ID 24-40: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.988, -6.895, 0.022, 0.084 20.152, 0.958, 0.700, -6.8, 32.0s ID 25-41: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.988, -6.895, 0.023, 0.054 20.153, 0.958, 0.700, -6.8, 17.0s ID 26-42: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.988, -6.895, 0.016, 0.088 5.380, 0.997, 0.050, -0.7, 13.2s ID 27-43: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.986, -6.902, 0.006, 0.083 5.254, 0.997, 0.048, -0.6, 16.6s [best-energy-ok] ID 28-44: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.426, -6.323, 0.028, 0.076 ID 29-45: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.943, -6.458, 0.007, 0.066 9.241, 0.991, 0.147, -2.2, 8.8s ID 30-47: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.971, -6.794, 0.023, 0.079 5.264, 0.997, 0.048, -0.6, 38.2s ID 31-48: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.484, -6.761, 0.040, 0.086 ID 32-49: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.557, -6.738, 0.013, 0.094 ID 33-50: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.618, -6.335, 0.019, 0.090 ID 34-52: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.632, -6.636, 0.026, 0.071 ID 35-55: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.447, -6.732, 0.034, 0.091 ID 36-57: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.987, -6.900, 0.024, 0.067 5.452, 0.997, 0.051, -0.7, 13.7s ID 37-58: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.987, -6.900, 0.025, 0.088 5.749, 0.997, 0.057, -0.8, 12.4s ID 38-60: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.982, -6.837, 0.005, 0.145 6.494, 0.996, 0.073, -1.1, 11.9s ID 39-61: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.440, -6.472, 0.025, 0.068 ID 40-63: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.529, -6.817, 0.032, 0.072 ID 41-66: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.986, -6.901, 0.006, 0.077 5.180, 0.997, 0.046, -0.6, 15.4s [best-energy-ok] ID 42-67: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.389, -6.277, 0.029, 0.082 ID 43-68: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.469, -6.664, 0.039, 0.058 ID 44-70: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.984, -6.896, 0.007, 0.057 20.253, 0.957, 0.707, -6.8, 11.6s ID 45-71: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.987, -6.895, 0.023, 0.076 26.670, 0.926, 1.227, -9.5, 23.4s Refinement failed; continuing search without refined metrics. ID 46-74: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.855, -6.588, 0.004, 0.078 [refine-failed] ID 47-78: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.803, -6.713, 0.007, 0.082 78.929, 0.350, 10.742, -33.2, 12.9s ID 48-81: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.958, -6.763, 0.001, 0.080 6.143, 0.996, 0.065, -1.0, 12.8s ID 49-82: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.981, -6.744, 0.013, 0.080 10.705, 0.988, 0.198, -2.8, 15.0s ID 50-83: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.713, -6.828, 0.037, 0.090 92.406, 0.109, 14.723, -39.7, 3.1s ID 51-84: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.750, -6.682, 0.006, 0.094 86.764, 0.214, 12.980, -37.0, 3.4s ID 52-86: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.962, -6.698, 0.000, 0.083 5.837, 0.996, 0.059, -0.9, 10.8s ID 53-88: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.493, -6.081, 0.027, 0.077 ID 54-89: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.976, -6.637, 0.000, 0.088 5.470, 0.997, 0.052, -0.7, 11.5s ID 55-91: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.984, -6.896, 0.006, 0.054 17.102, 0.969, 0.504, -5.5, 11.4s ID 56-93: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.870, -6.775, 0.015, 0.076 61.601, 0.604, 6.543, -25.0, 10.1s ID 57-99: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.661, -6.518, 0.034, 0.088 ID 58-100: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.773, -6.795, 0.019, 0.088 71.782, 0.462, 8.885, -29.8, 52.1s Refinement failed; continuing search without refined metrics. ID 59-103: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.986, -6.877, 0.016, 0.073 [refine-failed] ID 60-105: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.525, -6.663, 0.045, 0.068 ID 61-106: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.429, -6.785, 0.041, 0.063 ID 62-108: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.972, -6.414, 0.006, 0.071 5.997, 0.996, 0.062, -0.9, 20.0s ID 63-110: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.987, -6.899, 0.028, 0.091 5.407, 0.997, 0.050, -0.7, 14.6s ID 64-114: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.986, -6.901, 0.008, 0.083 5.314, 0.997, 0.049, -0.6, 15.1s ID 65-115: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.414, -6.714, 0.054, 0.091 ID 66-116: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.987, -6.894, 0.024, 0.092 5.147, 0.997, 0.046, -0.6, 17.0s [best-energy-ok] ID 67-118: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.948, -6.792, 0.020, 0.078 6.132, 0.996, 0.065, -1.0, 19.9s ID 68-119: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.688, -6.823, 0.049, 0.323 ID 69-122: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.978, -6.326, 0.013, 0.097 5.262, 0.997, 0.048, -0.6, 14.9s ID 70-123: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.974, -6.671, 0.011, 0.065 6.282, 0.996, 0.068, -1.0, 13.1s ID 71-124: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.498, -6.772, 0.035, 0.074 ID 72-125: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.557, -6.350, 0.038, 0.082 ID 73-129: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.987, -6.901, 0.005, 0.056 6.169, 0.996, 0.066, -1.0, 13.2s ID 74-130: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.658, -6.470, 0.014, 0.084 ID 75-131: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.635, -6.592, 0.030, 0.075 ID 76-132: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.984, -6.896, 0.005, 0.076 8.131, 0.993, 0.114, -1.8, 14.3s ID 77-135: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.969, -6.624, 0.007, 0.098 6.820, 0.995, 0.080, -1.3, 13.8s ID 78-137: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.964, -6.371, 0.003, 0.072 7.504, 0.994, 0.097, -1.5, 12.1s ID 79-143: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.973, -6.453, 0.005, 0.099 5.388, 0.997, 0.050, -0.7, 17.2s ID 80-144: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.740, -6.538, 0.063, 0.082 83.819, 0.267, 12.114, -35.6, 7.5s ID 81-145: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.731, -6.306, 0.023, 0.091 ID 82-147: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.984, -6.896, 0.007, 0.060 24.789, 0.936, 1.060, -8.7, 12.8s ID 83-148: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.634, -5.971, 0.042, 0.068 ID 84-149: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.982, -6.806, 0.028, 0.097 5.897, 0.996, 0.060, -0.9, 19.7s ID 85-150: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.981, -6.488, 0.022, 0.084 7.461, 0.994, 0.096, -1.5, 11.6s ID 86-152: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.986, -6.894, 0.025, 0.060 40.023, 0.833, 2.762, -15.3, 23.0s ID 87-153: * 26 23 5 C2 8.63 4c 4c 2b 4c 4c 4c 4c , vol=431.7 ų 0.567, -6.790, 0.041, 0.083 Metrics: Wr=5.1469, R2=0.9972, Chi2=0.0457, score=-0.5720, accepted=True, E=-6.8942, dE=0.0073 Early stop: excellent solution found. Final refinement results: Wr=5.1469, R2=0.9972, Chi2=0.0457 Best structure saved to 0518/cifs/Match_Bi4GdO8_5.cif Accepted solution: spg=5, Wr=5.1469, R2=0.9972, Chi2=0.0457, score=-0.5720, E=-6.8942, dE=0.0073, Good fit found early: spg=5, R2=0.9972, Chi2=0.0457, dE_global=0.0073. Stopping search after pair 1/16 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 07.7s 2) Structure inference: 52m 35.6s Total: 59m 43.4s Best solution: spg=5, Wr=5.1469, R2=0.9972, Chi2=0.0457, score=-0.5720, E=-6.8942, dE=0.0073, Return best result in spg=5. Best inferred-SG score observed: -0.5720