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CoSc6Te2_189
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCoSc6Te2
Crystal Systemhexagonal
Input SG189
Solved SG150
R20.9986
Chi20.036
Rwp/Wr3.5871
Statusaccepted
Valid Structures11
Candidates325
Total Time6m 16.1s
Search Details
Phase 1 SGs152
Phase 2 Pairs186
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
123 1 61 761.8 0.0703 144 7 1.725 7.780 3.635 26.936 124 1 61 761.8 0.0703 144 7 1.725 7.780 26.936 3.635 125 1 61 761.8 0.0703 144 7 1.725 26.936 3.635 7.780 126 1 61 761.8 0.0703 144 7 1.725 26.936 7.780 3.635 127 1 41 761.8 0.0703 147 7 1.743 7.780 26.936 3.635 128 1 41 761.8 0.0703 147 7 1.743 26.936 7.780 3.635 129 1 41 761.8 0.0703 151 7 1.767 3.635 26.936 7.780 130 1 41 761.8 0.0703 151 7 1.767 26.936 3.635 7.780 131 1 96 774.3 0.0216 133 22 1.768 13.480 4.261 132 2 42 761.8 0.0703 163 7 1.836 7.780 26.936 3.635 133 1 41 761.8 0.0703 170 7 1.875 3.635 7.780 26.936 134 1 41 761.8 0.0703 170 7 1.875 7.780 3.635 26.936 135 1 21 761.8 0.0703 173 7 1.891 3.635 7.780 26.936 136 1 47 761.8 0.0703 180 7 1.929 3.635 7.780 26.936 137 1 47 761.8 0.0703 180 7 1.929 3.635 26.936 7.780 138 1 47 761.8 0.0703 180 7 1.929 7.780 3.635 26.936 139 1 47 761.8 0.0703 180 7 1.929 7.780 26.936 3.635 140 1 47 761.8 0.0703 180 7 1.929 26.936 3.635 7.780 141 1 47 761.8 0.0703 180 7 1.929 26.936 7.780 3.635 142 2 42 761.8 0.0703 207 7 2.069 3.635 26.936 7.780 143 1 38 761.8 0.0703 216 7 2.113 7.780 26.936 3.635 144 1 36 761.8 0.0703 217 7 2.118 7.780 3.635 26.936 145 1 36 761.8 0.0703 217 7 2.118 7.780 26.936 3.635 146 4 64 761.8 0.0703 228 7 2.171 7.780 3.635 26.936 147 4 64 761.8 0.0703 228 7 2.171 26.936 3.635 7.780 148 1 36 761.8 0.0703 237 7 2.214 3.635 7.780 26.936 149 1 36 761.8 0.0703 237 7 2.214 3.635 26.936 7.780 150 4 64 761.8 0.0703 244 7 2.246 3.635 7.780 26.936 151 4 64 761.8 0.0703 244 7 2.246 26.936 7.780 3.635 152 1 38 761.8 0.0703 248 7 2.264 3.635 26.936 7.780 153 1 58 761.8 0.0703 261 7 2.323 3.635 26.936 7.780 154 1 58 761.8 0.0703 261 7 2.323 26.936 3.635 7.780 155 1 55 761.8 0.0703 261 7 2.323 3.635 26.936 7.780 156 1 55 761.8 0.0703 261 7 2.323 26.936 3.635 7.780 157 1 38 761.8 0.0703 262 7 2.327 7.780 3.635 26.936 158 2 60 761.8 0.0703 264 7 2.336 7.780 3.635 26.936 159 2 60 761.8 0.0703 264 7 2.336 26.936 3.635 7.780 160 2 60 761.8 0.0703 280 7 2.406 3.635 7.780 26.936 161 2 60 761.8 0.0703 280 7 2.406 26.936 7.780 3.635 162 1 38 761.8 0.0703 286 7 2.432 3.635 7.780 26.936 163 1 58 761.8 0.0703 297 7 2.478 7.780 26.936 3.635 164 1 58 761.8 0.0703 297 7 2.478 26.936 7.780 3.635 165 1 55 761.8 0.0703 297 7 2.478 7.780 26.936 3.635 166 1 55 761.8 0.0703 297 7 2.478 26.936 7.780 3.635 167 2 42 761.8 0.0703 301 7 2.495 7.780 3.635 26.936 168 5 63 761.8 0.0703 310 7 2.532 26.936 3.635 7.780 169 4 64 761.8 0.0703 320 7 2.572 3.635 26.936 7.780 170 4 64 761.8 0.0703 320 7 2.572 7.780 26.936 3.635 171 2 42 761.8 0.0703 321 7 2.576 3.635 7.780 26.936 172 5 63 761.8 0.0703 329 7 2.608 7.780 3.635 26.936 173 1 83 925.8 0.0182 260 24 2.631 13.486 5.091 174 1 163 1264.7 0.0257 126 29 2.693 15.560 6.031 175 2 60 761.8 0.0703 356 7 2.713 3.635 26.936 7.780 176 2 60 761.8 0.0703 356 7 2.713 7.780 26.936 3.635 177 5 63 761.8 0.0703 374 7 2.781 26.936 7.780 3.635 178 5 63 761.8 0.0703 397 7 2.865 3.635 7.780 26.936 179 5 62 761.8 0.0703 584 7 3.475 3.635 26.936 7.780 180 5 62 761.8 0.0703 584 7 3.475 7.780 26.936 3.635 181 5 63 761.8 0.0703 697 7 3.796 7.780 26.936 3.635 182 5 63 761.8 0.0703 701 7 3.807 3.635 26.936 7.780 183 5 62 761.8 0.0703 1078 7 4.721 3.635 7.780 26.936 184 5 62 761.8 0.0703 1078 7 4.721 26.936 7.780 3.635 185 5 62 761.8 0.0703 1182 7 4.943 7.780 3.635 26.936 186 5 62 761.8 0.0703 1182 7 4.943 26.936 3.635 7.780 [Pair 1/186] vol=195.9 ų, spg=191, dims= 7.779 3.739: 1 WP choices. WP #1: spg=191, count=4, dof=2, n_wps=4, wyckoff=[['1a'], ['4h', '2d'], ['2e']] [Pair 2/186] vol=195.9 ų, spg=187, dims= 7.779 3.739: 1 WP choices. WP #1: spg=187, count=1, dof=4, n_wps=5, wyckoff=[['1e'], ['2i', '2i', '2h'], ['2h']] [Pair 3/186] vol=195.9 ų, spg=150, dims= 7.779 3.739: 1 WP choices. WP #1: spg=150, count=1, dof=3, n_wps=4, wyckoff=[['1a'], ['3f', '3e'], ['2d']] ID 1-1: * 9 5 150 P321 4.95 1a 3f 3e 2d , vol=195.9 ų 0.800, -6.001, 0.027, 0.061 59.262, 0.631, 9.819, -24.7, 8.3s [best-energy-ok] ID 2-3: * 9 5 150 P321 4.95 1a 3f 3e 2d , vol=195.9 ų 0.983, -6.391, 0.002, 0.099 6.076, 0.996, 0.103, -1.0, 2.7s [best-energy-ok] ID 3-4: * 9 5 150 P321 4.95 1a 3f 3e 2d , vol=195.9 ų 0.984, -6.390, 0.004, 0.143 3.587, 0.999, 0.036, 0.1, 2.6s [best-energy-ok] ID 4-5: * 9 5 150 P321 4.95 1a 3f 3e 2d , vol=195.9 ų 0.799, -6.001, 0.028, 0.086 58.773, 0.637, 9.658, -24.5, 1.2s ID 5-6: * 9 5 150 P321 4.95 1a 3f 3e 2d , vol=195.9 ų 0.790, -6.001, 0.030, 0.099 59.371, 0.630, 9.855, -24.8, 1.2s ID 6-8: * 9 5 150 P321 4.95 1a 3f 3e 2d , vol=195.9 ų 0.983, -6.391, 0.002, 0.099 3.589, 0.999, 0.036, 0.1, 2.7s ID 7-11: * 9 5 150 P321 4.95 1a 3f 3e 2d , vol=195.9 ų 0.739, -3.934, 0.156, 0.065 ID 8-12: * 9 5 150 P321 4.95 1a 3f 3e 2d , vol=195.9 ų 0.981, -6.391, 0.002, 0.089 3.593, 0.999, 0.036, 0.1, 2.4s ID 9-13: * 9 5 150 P321 4.95 1a 3f 3e 2d , vol=195.9 ų 0.983, -6.391, 0.003, 0.096 3.699, 0.999, 0.038, 0.0, 2.8s ID 10-14: * 9 5 150 P321 4.95 1a 3f 3e 2d , vol=195.9 ų 0.793, -6.002, 0.028, 0.089 59.047, 0.634, 9.748, -24.6, 1.2s ID 11-15: * 9 5 150 P321 4.95 1a 3f 3e 2d , vol=195.9 ų 0.984, -6.391, 0.003, 0.086 9.754, 0.990, 0.266, -2.5, 2.7s Metrics: Wr=3.5871, R2=0.9986, Chi2=0.0360, score=0.0559, accepted=True, E=-6.3904, dE=0.0011 Early stop: excellent solution found. Final refinement results: Wr=3.5871, R2=0.9986, Chi2=0.0360 Best structure saved to 0510/cifs/Match_CoSc6Te2_150.cif Accepted solution: spg=150, Wr=3.5871, R2=0.9986, Chi2=0.0360, score=0.0559, E=-6.3904, dE=0.0011, Good fit found early: spg=150, R2=0.9986, Chi2=0.0360, dE_global=0.0011. Stopping search after pair 3/186 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 30.2s 2) Structure inference: 1m 45.9s Total: 6m 16.1s Best solution: spg=150, Wr=3.5871, R2=0.9986, Chi2=0.0360, score=0.0559, E=-6.3904, dE=0.0011, Return best result in spg=150. Best inferred-SG score observed: 0.0559