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C4Th5_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaC4Th5
Crystal Systemtrigonal
Input SG166
Solved SG164
R20.989
Chi20.1634
Rwp/Wr10.4194
Statusbest_result
Valid Structures54
Candidates177
Total Time16m 28.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs177
Refined Structures21
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
158 1 55 739.1 0.1319 136 11 2.234 11.300 6.175 10.593 159 1 55 739.1 0.1319 136 11 2.234 6.175 11.300 10.593 160 1 55 869.7 0.0631 240 10 2.294 13.199 17.490 3.767 161 1 55 869.7 0.0631 240 10 2.294 17.490 13.199 3.767 162 1 62 739.1 0.1319 144 11 2.299 11.300 6.175 10.593 163 1 36 739.1 0.1319 144 11 2.299 11.300 6.175 10.593 164 1 62 739.1 0.1319 144 11 2.299 10.593 6.175 11.300 165 1 36 739.1 0.1319 144 11 2.299 11.300 10.593 6.175 166 1 69 1412.7 0.0998 92 12 2.365 6.175 21.185 10.799 167 1 36 739.1 0.1319 153 11 2.369 10.593 6.175 11.300 168 1 36 739.1 0.1319 153 11 2.369 10.593 11.300 6.175 169 1 36 869.7 0.0631 270 10 2.434 3.767 13.199 17.490 170 1 36 869.7 0.0631 270 10 2.434 3.767 17.490 13.199 171 1 55 739.1 0.1319 168 11 2.483 10.593 11.300 6.175 172 1 55 739.1 0.1319 168 11 2.483 11.300 10.593 6.175 173 1 36 739.1 0.1319 189 11 2.633 6.175 11.300 10.593 174 1 36 739.1 0.1319 189 11 2.633 6.175 10.593 11.300 175 1 69 1412.7 0.0998 117 12 2.667 10.799 6.175 21.185 176 1 69 1412.7 0.0998 125 12 2.757 6.175 10.799 21.185 177 1 186 871.6 0.0460 238 24 3.038 6.197 26.209 [Pair 1/177] vol=113.8 ų, spg=187, dims= 3.767 9.262: 1 WP choices. WP #1: spg=187, count=1, dof=3, n_wps=6, wyckoff=[['2h', '1b', '1a'], ['2i', '2i', '1d']] [Pair 2/177] vol=113.8 ų, spg=164, dims= 3.767 9.262: 1 WP choices. WP #1: spg=164, count=1, dof=4, n_wps=5, wyckoff=[['2d', '2c'], ['2d', '2d', '1b']] [Pair 3/177] vol=227.7 ų, spg=187, dims= 3.767 18.528: 1 WP choices. WP #1: spg=187, count=1, dof=3, n_wps=6, wyckoff=[['2h', '1b', '1a'], ['2i', '2i', '1d']] ID 1-6: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.454, -7.913, 0.000, 0.099 ID 2-8: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.409, -7.852, 0.022, 0.098 ID 3-10: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.457, -7.913, 0.003, 0.098 ID 4-14: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.454, -7.913, 0.001, 0.096 ID 5-15: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.490, -7.294, 0.007, 0.408 ID 6-20: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.456, -7.913, 0.002, 0.080 ID 7-21: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.466, -7.684, 0.035, 0.073 ID 8-22: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.767, -6.863, 0.033, 0.138 ID 9-23: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.445, -7.908, 0.006, 0.312 ID 10-26: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.443, -7.315, 0.005, 0.056 ID 11-29: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.458, -7.685, 0.032, 0.260 ID 12-30: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.451, -7.913, 0.002, 0.091 ID 13-31: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.439, -7.314, 0.006, 0.098 ID 14-32: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.501, -7.679, 0.044, 0.101 ID 15-35: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.457, -7.912, 0.004, 0.149 ID 16-37: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.406, -7.852, 0.021, 0.074 ID 17-38: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.802, -6.863, 0.031, 0.093 67.482, 0.537, 6.854, -27.6, 11.6s ID 18-40: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.406, -7.852, 0.020, 0.055 ID 19-43: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.455, -7.913, 0.001, 0.098 ID 20-45: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.466, -7.684, 0.035, 0.094 ID 21-51: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.461, -7.685, 0.035, 0.096 ID 22-53: * 9 5 187 P-6m2 8.81 2h 1b 1a 2i 2i 1d , vol=227.7 ų 0.513, -7.674, 0.049, 0.096 [Pair 4/177] vol=227.7 ų, spg=164, dims= 3.767 18.528: 1 WP choices. WP #1: spg=164, count=1, dof=4, n_wps=5, wyckoff=[['2d', '2c'], ['2d', '2d', '1b']] ID 23-1: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.642, -7.725, 0.030, 0.076 ID 24-10: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.579, -7.585, 0.008, 0.191 ID 25-11: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.859, -7.698, 0.001, 0.217 56.119, 0.680, 4.740, -22.4, 1.3s ID 26-13: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.627, -6.895, 0.040, 0.096 ID 27-15: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.781, -8.058, 0.036, 0.098 73.131, 0.456, 8.049, -30.2, 1.4s [best-energy-ok] ID 28-20: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.560, -7.478, 0.061, 0.072 ID 29-23: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.873, -6.553, 0.043, 0.064 59.283, 0.643, 5.290, -23.8, 2.1s ID 30-27: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.898, -6.995, 0.021, 0.078 51.779, 0.727, 4.035, -20.4, 1.7s ID 31-28: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.650, -7.930, 0.046, 0.351 ID 32-30: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.921, -8.172, 0.029, 0.080 10.419, 0.989, 0.163, -2.7, 22.2s [best-energy-ok] ID 33-35: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.724, -7.778, 0.002, 0.205 76.013, 0.412, 8.696, -31.5, 1.7s ID 34-36: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.631, -7.333, 0.040, 0.095 ID 35-38: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.855, -6.551, 0.040, 0.098 63.048, 0.596, 5.983, -25.5, 2.2s ID 36-41: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.717, -7.909, 0.017, 0.091 76.450, 0.406, 8.797, -31.7, 1.7s ID 37-43: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.895, -8.062, 0.027, 0.071 11.076, 0.988, 0.185, -3.0, 5.6s ID 38-45: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.724, -7.779, 0.004, 0.079 76.231, 0.409, 8.746, -31.6, 5.5s ID 39-46: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.945, -7.929, 0.014, 0.055 10.120, 0.990, 0.154, -2.6, 18.3s ID 40-49: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.711, -8.267, 0.005, 0.095 85.587, 0.255, 11.025, -36.1, 3.2s ID 41-50: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.600, -7.814, 0.038, 0.189 ID 42-54: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.969, -7.998, 0.032, 0.097 11.284, 0.987, 0.192, -3.1, 4.5s ID 43-55: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.626, -6.895, 0.039, 0.061 ID 44-56: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.946, -8.106, 0.019, 0.062 12.506, 0.984, 0.235, -3.6, 4.4s ID 45-58: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.694, -7.837, 0.016, 0.098 ID 46-59: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.591, -8.015, 0.052, 0.091 ID 47-60: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.706, -8.105, 0.014, 0.093 85.771, 0.252, 11.072, -36.1, 2.1s ID 48-62: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.959, -7.980, 0.010, 0.083 11.375, 0.987, 0.195, -3.1, 3.7s ID 49-63: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.827, -8.163, 0.009, 0.226 60.363, 0.629, 5.484, -24.3, 1.6s ID 50-67: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.701, -6.432, 0.049, 0.390 ID 51-68: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.624, -7.878, 0.014, 0.095 ID 52-69: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.878, -7.510, 0.026, 0.092 14.266, 0.979, 0.306, -4.3, 5.1s ID 53-70: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.737, -8.070, 0.018, 0.133 75.118, 0.426, 8.493, -31.1, 1.9s ID 54-71: * 9 6 164 P-3m1 8.81 2d 2c 2d 2d 1b , vol=227.7 ų 0.703, -8.104, 0.006, 0.137 85.863, 0.250, 11.096, -36.2, 2.6s Metrics: Wr=10.4194, R2=0.9890, Chi2=0.1634, score=-2.7170, accepted=False, E=-8.1718, dE=0.0956 Final refinement results: Wr=10.4194, R2=0.9890, Chi2=0.1634 Best structure saved to 0510/cifs/Match_C4Th5_164.cif Excellent r2 fit (not strictly accepted: R2=0.9890, Chi2=0.1634, dE_global=0.0956) for spg=164. Will finish remaining WPs for pair 4, then stop. Stopping after pair 4/177 (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: 7m 07.5s 2) Structure inference: 9m 20.6s Total: 16m 28.2s No acceptance; return best result in spg=164 Best inferred-SG score observed: -2.7170