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Li6O6U_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLi6O6U
Crystal Systemtrigonal
Input SG166
Solved SG148
R20.9984
Chi20.0181
Rwp/Wr3.9161
Statusaccepted
Valid Structures103
Candidates9
Total Time40m 21.5s
Search Details
Phase 1 SGs80
Phase 2 Pairs3
Refined Structures103
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 19-27: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.971, -4.865, 0.009, 0.090 5.437, 0.997, 0.035, -0.7, 2.2s ID 20-28: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.982, -5.775, 0.046, 0.056 5.533, 0.997, 0.036, -0.7, 3.4s ID 21-30: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.440, 0.013, 0.081 3.939, 0.998, 0.018, -0.1, 2.8s ID 22-31: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.442, 0.011, 0.068 3.938, 0.998, 0.018, -0.1, 2.6s ID 23-35: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.973, -5.897, 0.050, 0.084 3.944, 0.998, 0.018, -0.1, 3.0s ID 24-36: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.442, 0.010, 0.067 3.934, 0.998, 0.018, -0.1, 3.0s ID 25-37: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.980, -6.399, 0.032, 0.185 3.949, 0.998, 0.018, -0.1, 3.1s ID 26-38: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.440, 0.013, 0.083 3.921, 0.998, 0.018, -0.1, 3.0s [best-energy-ok] ID 27-39: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.972, -5.899, 0.049, 0.077 3.920, 0.998, 0.018, -0.1, 3.1s ID 28-40: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.444, 0.005, 0.053 3.980, 0.998, 0.019, -0.1, 2.3s ID 29-41: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.442, 0.010, 0.086 3.942, 0.998, 0.018, -0.1, 2.6s ID 30-42: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.444, 0.004, 0.073 3.959, 0.998, 0.018, -0.1, 3.0s ID 31-43: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.444, 0.003, 0.078 3.968, 0.998, 0.019, -0.1, 9.5s ID 32-44: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.444, 0.006, 0.049 3.919, 0.998, 0.018, -0.1, 3.0s [best-energy-ok] ID 33-46: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.445, 0.003, 0.040 3.918, 0.998, 0.018, -0.1, 2.9s [best-energy-ok] ID 34-47: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.441, 0.012, 0.080 3.955, 0.998, 0.018, -0.1, 2.8s ID 35-48: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.444, 0.004, 0.071 3.919, 0.998, 0.018, -0.1, 3.0s ID 36-50: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.443, 0.010, 0.073 3.922, 0.998, 0.018, -0.1, 2.8s ID 37-53: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.445, 0.003, 0.063 3.920, 0.998, 0.018, -0.1, 3.1s ID 38-54: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.440, 0.014, 0.083 3.972, 0.998, 0.019, -0.1, 2.5s ID 39-55: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.983, -5.772, 0.036, 0.214 5.533, 0.997, 0.036, -0.7, 2.9s ID 40-57: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.981, -6.408, 0.029, 0.114 3.916, 0.998, 0.018, -0.1, 2.9s [best-energy-ok] ID 41-58: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.443, 0.010, 0.088 3.957, 0.998, 0.018, -0.1, 2.7s ID 42-59: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.982, -5.775, 0.045, 0.082 5.533, 0.997, 0.036, -0.7, 3.2s ID 43-60: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.440, 0.013, 0.085 3.985, 0.998, 0.019, -0.1, 2.1s ID 44-61: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.444, 0.008, 0.068 3.921, 0.998, 0.018, -0.1, 3.1s ID 45-62: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.442, 0.011, 0.076 3.943, 0.998, 0.018, -0.1, 3.1s ID 46-63: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.443, 0.009, 0.064 3.919, 0.998, 0.018, -0.1, 2.8s ID 47-64: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.419, 0.001, 0.264 3.955, 0.998, 0.018, -0.1, 3.1s ID 48-65: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.974, -5.898, 0.053, 0.058 3.958, 0.998, 0.018, -0.1, 3.2s ID 49-67: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.966, -5.305, 0.021, 0.093 16.868, 0.971, 0.336, -5.4, 3.6s ID 50-68: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.443, 0.009, 0.085 3.963, 0.998, 0.019, -0.1, 2.7s ID 51-70: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.444, 0.006, 0.041 3.970, 0.998, 0.019, -0.1, 2.9s ID 52-72: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.441, 0.012, 0.085 3.921, 0.998, 0.018, -0.1, 2.5s ID 53-73: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.442, 0.011, 0.061 3.920, 0.998, 0.018, -0.1, 2.9s ID 54-74: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.436, 0.017, 0.097 3.954, 0.998, 0.018, -0.1, 2.8s ID 55-76: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.445, 0.003, 0.056 3.971, 0.998, 0.019, -0.1, 2.5s ID 56-77: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.444, 0.008, 0.066 3.941, 0.998, 0.018, -0.1, 2.9s ID 57-78: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.441, 0.012, 0.093 3.985, 0.998, 0.019, -0.1, 2.9s ID 58-80: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.441, 0.010, 0.249 3.920, 0.998, 0.018, -0.1, 3.1s ID 59-81: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.981, -6.228, 0.001, 0.056 5.522, 0.997, 0.036, -0.7, 3.2s ID 60-83: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.444, 0.007, 0.033 3.965, 0.998, 0.019, -0.1, 2.7s ID 61-84: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.443, 0.005, 0.082 3.918, 0.998, 0.018, -0.1, 9.2s ID 62-86: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.442, 0.010, 0.090 3.958, 0.998, 0.018, -0.1, 2.6s ID 63-88: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.445, 0.002, 0.070 3.979, 0.998, 0.019, -0.1, 3.2s ID 64-89: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.445, 0.003, 0.066 3.921, 0.998, 0.018, -0.1, 2.5s ID 65-91: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.441, 0.010, 0.131 3.938, 0.998, 0.018, -0.1, 2.7s ID 66-92: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.983, -5.775, 0.046, 0.062 5.532, 0.997, 0.036, -0.7, 2.8s ID 67-94: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.443, 0.010, 0.092 3.971, 0.998, 0.019, -0.1, 2.5s ID 68-96: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.442, 0.011, 0.098 3.939, 0.998, 0.018, -0.1, 3.2s ID 69-97: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.442, 0.012, 0.089 3.981, 0.998, 0.019, -0.1, 2.7s ID 70-99: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.444, 0.007, 0.053 3.958, 0.998, 0.018, -0.1, 2.7s ID 71-100: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.985, -6.423, 0.019, 0.224 3.921, 0.998, 0.018, -0.1, 3.0s ID 72-101: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.442, 0.010, 0.073 3.950, 0.998, 0.018, -0.1, 2.6s ID 73-102: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.439, 0.015, 0.087 3.916, 0.998, 0.018, -0.1, 2.8s ID 74-103: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.440, 0.014, 0.079 3.979, 0.998, 0.019, -0.1, 2.5s ID 75-104: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.434, 0.016, 0.128 3.986, 0.998, 0.019, -0.1, 2.7s ID 76-108: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.445, 0.006, 0.039 3.945, 0.998, 0.018, -0.1, 2.4s ID 77-109: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.443, 0.007, 0.077 3.955, 0.998, 0.018, -0.1, 2.7s ID 78-110: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.440, 0.013, 0.078 3.974, 0.998, 0.019, -0.1, 2.5s ID 79-111: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.444, 0.007, 0.096 3.946, 0.998, 0.018, -0.1, 2.2s ID 80-112: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.441, 0.012, 0.086 3.917, 0.998, 0.018, -0.1, 2.7s ID 81-113: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.983, -6.365, 0.009, 0.350 3.916, 0.998, 0.018, -0.1, 3.0s ID 82-114: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.981, -6.228, 0.001, 0.039 5.522, 0.997, 0.036, -0.7, 2.8s ID 83-115: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.443, 0.009, 0.074 3.940, 0.998, 0.018, -0.1, 2.8s ID 84-116: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.444, 0.005, 0.080 3.918, 0.998, 0.018, -0.1, 2.5s ID 85-117: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.985, -6.426, 0.023, 0.159 3.941, 0.998, 0.018, -0.1, 2.8s ID 86-118: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.437, 0.017, 0.102 3.961, 0.998, 0.019, -0.1, 2.8s ID 87-119: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.966, -5.305, 0.017, 0.095 17.496, 0.968, 0.361, -5.6, 3.1s ID 88-120: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.444, 0.007, 0.080 3.917, 0.998, 0.018, -0.1, 2.7s ID 89-121: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.438, 0.016, 0.082 3.942, 0.998, 0.018, -0.1, 2.8s ID 90-122: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.438, 0.015, 0.084 3.918, 0.998, 0.018, -0.1, 2.4s ID 91-123: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.431, 0.004, 0.308 3.920, 0.998, 0.018, -0.1, 11.2s ID 92-124: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.443, 0.008, 0.057 3.966, 0.998, 0.019, -0.1, 2.9s ID 93-125: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.444, 0.006, 0.073 3.918, 0.998, 0.018, -0.1, 3.3s ID 94-127: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.985, -6.430, 0.017, 0.169 3.947, 0.998, 0.018, -0.1, 3.3s ID 95-129: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.442, 0.010, 0.089 3.946, 0.998, 0.018, -0.1, 3.4s ID 96-130: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.987, -6.444, 0.007, 0.092 3.918, 0.998, 0.018, -0.1, 3.0s ID 97-131: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.966, -5.305, 0.013, 0.057 14.429, 0.978, 0.246, -4.4, 4.3s ID 98-132: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.981, -6.227, 0.001, 0.082 5.521, 0.997, 0.036, -0.7, 3.5s ID 99-134: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.442, 0.009, 0.086 3.985, 0.998, 0.019, -0.1, 3.2s ID 100-135: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.841, -3.074, 0.139, 0.079 62.490, 0.596, 4.605, -25.0, 1.8s ID 101-136: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.441, 0.012, 0.076 3.972, 0.998, 0.019, -0.1, 3.1s ID 102-137: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.986, -6.442, 0.010, 0.057 3.942, 0.998, 0.018, -0.1, 3.8s ID 103-138: * 39 8 148 R-3 4.03 18f 18f 3a , vol=463.9 ų 0.985, -6.430, 0.017, 0.196 3.921, 0.998, 0.018, -0.1, 3.6s Metrics: Wr=3.9161, R2=0.9984, Chi2=0.0181, score=-0.0724, accepted=True, E=-6.4081, dE=0.0369 Early stop: excellent solution found. Final refinement results: Wr=3.9161, R2=0.9984, Chi2=0.0181 Best structure saved to 0510/cifs/Match_Li6O6U_148.cif Accepted solution: spg=148, Wr=3.9161, R2=0.9984, Chi2=0.0181, score=-0.0724, E=-6.4081, dE=0.0369, Good fit found early: spg=148, R2=0.9984, Chi2=0.0181, dE_global=0.0369. Stopping search after pair 1/3 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 1m 50.1s 2) Structure inference: 38m 31.4s Total: 40m 21.5s Best solution: spg=148, Wr=3.9161, R2=0.9984, Chi2=0.0181, score=-0.0724, E=-6.4081, dE=0.0369, Return best result in spg=148. Best inferred-SG score observed: -0.0724