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BiFe2O9Si2_8
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBiFe2O9Si2
Crystal Systemmonoclinic
Input SG8
Solved SG5
R20.9941
Chi20.1806
Rwp/Wr7.3489
Statusbest_result
Valid Structures58
Candidates18
Total Time1h 6m 07.0s
Search Details
Phase 1 SGs23
Phase 2 Pairs10
Refined Structures43
Refine Failures12
Reached maximum structure limit and Stop further generation.
Log Preview
Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 1 5 375.6 0.0016 142 0 0.031 5.311 8.994 8.041 77.910 2 1 8 375.6 0.0016 157 0 0.033 5.311 8.994 8.041 77.910 3 1 5 375.8 0.0020 142 0 0.034 5.311 8.992 8.665 65.250 4 1 8 375.8 0.0020 157 0 0.036 5.311 8.992 8.665 65.250 5 1 5 375.9 0.0024 154 0 0.038 5.312 8.992 10.534 48.330 6 1 8 375.9 0.0024 175 0 0.040 5.312 8.992 10.534 48.330 7 2 15 752.2 0.0063 420 2 0.226 20.153 8.995 5.312 51.370 8 2 15 752.2 0.0058 420 3 0.253 5.312 8.995 20.153 51.370 9 4 12 752.2 0.0062 1010 4 0.450 20.153 8.995 5.312 51.370 10 4 12 752.2 0.0055 1010 5 0.469 5.312 8.995 20.153 51.370 [Pair 1/10] vol=375.6 ų, spg=5, dims= 5.311 8.994 8.041 77.910: 1 WP choices. WP #1: spg=5, count=1, dof=20, n_wps=8, wyckoff=[['2a'], ['4c'], ['4c', '4c', '4c', '4c', '2b'], ['4c']] ID 1-8: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.932, -6.745, 0.017, 0.048 8.684, 0.992, 0.252, -2.0, 19.6s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 2-14: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.736, -6.319, 0.033, 0.079 [refine-failed] ID 3-15: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.786, -6.663, 0.040, 0.073 72.063, 0.431, 17.364, -31.7, 48.2s ID 4-16: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.937, -6.502, 0.020, 0.085 7.489, 0.994, 0.188, -1.5, 19.0s ID 5-17: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.866, -6.589, 0.026, 0.073 55.294, 0.665, 10.223, -23.2, 11.8s ID 6-18: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.861, -6.390, 0.048, 0.074 55.995, 0.657, 10.484, -23.5, 20.9s ID 7-19: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.844, -6.341, 0.029, 0.058 67.610, 0.499, 15.284, -29.4, 16.2s Refinement failed; continuing search without refined metrics. ID 8-21: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.896, -6.832, 0.015, 0.074 [refine-failed] ID 9-23: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.752, -6.239, 0.036, 0.097 ID 10-24: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.908, -6.602, 0.017, 0.082 53.022, 0.692, 9.400, -22.1, 42.8s ID 11-27: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.976, -6.804, 0.029, 0.075 7.350, 0.994, 0.181, -1.5, 8.3s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 12-29: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.799, -5.972, 0.005, 0.078 [refine-failed] ID 13-30: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.904, -6.561, 0.027, 0.087 7.714, 0.993, 0.199, -1.6, 25.3s ID 14-35: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.875, -6.547, 0.030, 0.066 56.205, 0.654, 10.563, -23.6, 26.1s Refinement failed; continuing search without refined metrics. ID 15-37: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.912, -6.581, 0.059, 0.399 [refine-failed] Refinement failed; continuing search without refined metrics. ID 16-39: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.870, -6.338, 0.033, 0.171 [refine-failed] ID 17-41: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.926, -6.533, 0.036, 0.063 9.748, 0.990, 0.318, -2.5, 17.4s ID 18-43: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.980, -6.783, 0.011, 0.063 7.349, 0.994, 0.181, -1.5, 9.9s [best-energy-ok] ID 19-50: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.927, -6.699, 0.009, 0.095 8.547, 0.992, 0.244, -2.0, 12.2s ID 20-51: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.928, -6.629, 0.025, 0.086 10.311, 0.988, 0.355, -2.7, 43.4s ID 21-53: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.840, -5.932, 0.043, 0.092 76.476, 0.359, 19.556, -34.0, 46.3s Refinement failed; continuing search without refined metrics. ID 22-54: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.904, -6.053, 0.032, 0.098 [refine-failed] ID 23-55: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.971, -6.635, 0.006, 0.207 7.951, 0.993, 0.211, -1.7, 14.8s ID 24-61: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.846, -6.311, 0.046, 0.084 63.832, 0.554, 13.624, -27.4, 38.5s ID 25-62: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.795, -6.297, 0.041, 0.199 68.243, 0.490, 15.572, -29.7, 56.2s ID 26-68: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.784, -6.830, 0.010, 0.056 66.675, 0.513, 14.864, -28.9, 35.0s ID 27-70: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.904, -6.123, 0.003, 0.091 53.566, 0.686, 9.594, -22.3, 37.4s ID 28-71: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.673, -6.009, 0.048, 0.095 Refinement failed; continuing search without refined metrics. ID 29-72: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.843, -6.690, 0.028, 0.083 [refine-failed] ID 30-84: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.837, -6.573, 0.013, 0.060 60.380, 0.601, 12.190, -25.7, 23.4s ID 31-85: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.850, -6.151, 0.041, 0.041 60.632, 0.597, 12.292, -25.8, 5.1s Refinement failed; continuing search without refined metrics. ID 32-87: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.969, -6.468, 0.021, 0.090 [refine-failed] ID 33-90: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.969, -6.760, 0.007, 0.063 15.568, 0.973, 0.810, -4.9, 20.4s ID 34-92: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.923, -6.648, 0.002, 0.071 16.740, 0.969, 0.937, -5.4, 34.2s ID 35-93: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.816, -5.978, 0.016, 0.095 75.373, 0.378, 18.996, -33.4, 37.0s ID 36-96: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.863, -6.436, 0.077, 0.093 56.302, 0.653, 10.599, -23.7, 46.6s ID 37-98: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.933, -6.656, 0.033, 0.079 7.371, 0.994, 0.182, -1.5, 11.1s ID 38-100: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.968, -6.173, 0.004, 0.089 8.231, 0.993, 0.227, -1.8, 23.9s ID 39-102: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.778, -6.318, 0.033, 0.134 ID 40-103: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.865, -6.529, 0.004, 0.057 62.043, 0.578, 12.871, -26.5, 52.7s ID 41-104: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.930, -6.632, 0.006, 0.088 10.462, 0.988, 0.366, -2.8, 10.5s ID 42-105: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.968, -6.707, 0.006, 0.086 7.559, 0.994, 0.191, -1.6, 8.8s ID 43-111: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.894, -6.282, 0.002, 0.068 59.440, 0.613, 11.813, -25.2, 3.8s ID 44-115: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.824, -5.929, 0.003, 0.067 69.303, 0.474, 16.059, -30.2, 41.9s ID 45-118: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.883, -6.577, 0.034, 0.085 52.552, 0.698, 9.234, -21.8, 4.2s ID 46-119: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.975, -6.803, 0.026, 0.088 8.030, 0.993, 0.216, -1.8, 8.6s ID 47-120: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.926, -6.297, 0.037, 0.077 10.227, 0.989, 0.350, -2.7, 12.3s ID 48-121: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.894, -6.574, 0.041, 0.081 52.128, 0.702, 9.086, -21.6, 4.6s Refinement failed; continuing search without refined metrics. ID 49-122: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.811, -5.245, 0.019, 0.085 [refine-failed] ID 50-124: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.969, -6.003, 0.014, 0.083 7.563, 0.994, 0.191, -1.6, 18.7s ID 51-125: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.981, -6.604, 0.007, 0.083 8.720, 0.992, 0.254, -2.1, 9.2s ID 52-126: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.734, -6.477, 0.027, 0.086 79.838, 0.302, 21.313, -35.7, 43.7s Refinement failed; continuing search without refined metrics. ID 53-130: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.915, -6.229, 0.029, 0.091 [refine-failed] ID 54-131: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.919, -6.661, 0.009, 0.085 8.297, 0.992, 0.230, -1.9, 20.0s Refinement failed; continuing search without refined metrics. ID 55-132: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.737, -6.692, 0.037, 0.078 [refine-failed] ID 56-134: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.980, -6.753, 0.003, 0.074 8.080, 0.993, 0.218, -1.8, 18.6s Refinement failed; continuing search without refined metrics. ID 57-136: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.800, -6.310, 0.012, 0.060 [refine-failed] ID 58-138: * 28 24 5 C2 4.61 2a 4c 4c 4c 4c 4c 2b 4c , vol=375.6 ų 0.871, -6.379, 0.023, 0.081 60.456, 0.600, 12.221, -25.7, 21.7s Metrics: Wr=7.3489, R2=0.9941, Chi2=0.1806, score=-1.4846, accepted=False, E=-6.7826, dE=0.0489 Final refinement results: Wr=7.3489, R2=0.9941, Chi2=0.1806 Best structure saved to 0518/cifs/Match_BiFe2O9Si2_5.cif Excellent r2 fit (not strictly accepted: R2=0.9941, Chi2=0.1806, dE_global=0.0489) for spg=5. Will finish remaining WPs for pair 1, then stop. Stopping after pair 1/10 (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: 8m 12.9s 2) Structure inference: 57m 54.1s Total: 1h 6m 07.0s No acceptance; return best result in spg=5 Best inferred-SG score observed: -1.4846