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Cl4KTl_88
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCl4KTl
Crystal Systemtetragonal
Input SG88
Solved SG122
R20.9899
Chi20.1163
Rwp/Wr9.9053
Statusaccepted
Valid Structures23
Candidates461
Total Time10m 48.5s
Search Details
Phase 1 SGs101
Phase 2 Pairs221
Refined Structures23
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
164 1 19 711.0 0.0120 192 21 0.595 15.788 3.173 14.194 165 2 51 1202.0 0.0047 312 16 0.595 31.603 7.096 5.360 166 1 31 711.0 0.0125 216 18 0.595 14.194 15.788 3.173 167 2 51 1202.0 0.0045 324 16 0.596 31.603 5.360 7.096 168 1 31 795.4 0.0066 408 14 0.597 7.096 31.603 3.547 169 2 59 711.0 0.0125 218 18 0.598 3.173 14.194 15.788 170 2 59 711.0 0.0125 218 18 0.598 14.194 3.173 15.788 171 2 51 1194.6 0.0057 392 11 0.605 17.341 3.548 19.416 172 1 31 711.0 0.0120 204 21 0.613 15.788 14.194 3.173 173 3 64 1434.4 0.0041 594 8 0.619 3.192 28.370 15.839 174 2 59 711.0 0.0120 212 21 0.625 15.788 3.173 14.194 175 2 59 711.0 0.0120 212 21 0.625 3.173 15.788 14.194 176 1 31 795.4 0.0066 456 14 0.631 3.547 31.603 7.096 177 4 57 795.4 0.0067 572 11 0.633 7.096 31.603 3.547 178 5 62 795.4 0.0050 889 9 0.643 7.096 3.547 31.603 179 2 18 795.4 0.0050 534 16 0.648 3.547 7.096 31.603 180 2 51 1202.0 0.0048 376 17 0.679 5.360 31.603 7.096 181 5 62 711.0 0.0132 466 10 0.681 14.194 15.788 3.173 182 1 44 929.6 0.0165 207 15 0.684 6.221 25.808 5.790 183 5 62 795.4 0.0068 817 9 0.695 31.603 7.096 3.547 184 1 44 929.6 0.0165 214 15 0.696 5.790 25.808 6.221 185 2 18 698.1 0.0115 312 19 0.703 14.831 13.268 3.548 186 3 62 1434.4 0.0018 956 13 0.706 28.370 15.839 3.192 187 4 57 711.0 0.0150 368 13 0.717 15.788 3.173 14.194 188 4 57 795.4 0.0050 668 16 0.725 31.603 7.096 3.547 189 1 31 711.0 0.0125 348 18 0.756 3.173 15.788 14.194 190 5 62 795.4 0.0067 889 10 0.756 31.603 3.547 7.096 191 3 62 1434.4 0.0018 1148 13 0.774 15.839 3.192 28.370 192 1 44 929.6 0.0165 267 15 0.777 6.221 5.790 25.808 193 2 18 711.0 0.0120 332 21 0.782 15.788 14.194 3.173 194 1 44 929.6 0.0165 271 15 0.783 5.790 6.221 25.808 195 1 21 1277.0 0.0186 162 17 0.790 10.064 8.454 15.009 196 1 31 711.0 0.0120 348 21 0.801 3.173 14.194 15.788 197 1 40 1277.0 0.0196 210 13 0.808 15.009 10.064 8.454 198 2 18 711.0 0.0120 376 21 0.832 15.788 3.173 14.194 199 2 18 711.0 0.0120 380 21 0.837 3.173 14.194 15.788 200 3 62 1434.4 0.0017 1148 17 0.846 28.370 3.192 15.839 201 2 51 1202.0 0.0045 520 21 0.858 5.360 7.096 31.603 202 2 65 1277.0 0.0186 196 17 0.869 10.064 8.454 15.009 203 2 65 1277.0 0.0186 200 17 0.877 8.454 10.064 15.009 204 1 55 1277.0 0.0186 207 17 0.893 10.064 8.454 15.009 205 1 55 1277.0 0.0186 207 17 0.893 8.454 10.064 15.009 206 2 59 612.9 0.0163 326 26 0.900 6.634 3.128 29.536 207 2 59 612.9 0.0163 326 26 0.900 3.128 6.634 29.536 208 2 51 929.6 0.0131 274 26 0.931 25.808 5.790 6.221 209 2 51 1202.0 0.0067 516 18 0.932 7.096 5.360 31.603 210 1 35 1277.0 0.0186 234 17 0.949 10.064 8.454 15.009 211 1 35 1277.0 0.0186 234 17 0.949 8.454 10.064 15.009 212 2 51 929.6 0.0125 314 25 0.962 5.790 25.808 6.221 213 1 31 612.9 0.0163 384 26 0.977 6.634 29.536 3.128 214 5 62 711.0 0.0135 682 15 1.001 14.194 3.173 15.788 215 1 31 612.9 0.0163 420 26 1.022 3.128 29.536 6.634 216 2 51 1277.0 0.0186 292 17 1.060 10.064 15.009 8.454 217 2 51 1277.0 0.0186 308 17 1.089 8.454 15.009 10.064 218 2 18 612.9 0.0163 496 26 1.110 6.634 3.128 29.536 219 2 51 1194.0 0.0090 502 24 1.184 12.946 3.110 29.650 220 2 59 1277.0 0.0186 436 17 1.295 10.064 8.454 15.009 221 2 59 1277.0 0.0186 440 17 1.301 8.454 10.064 15.009 [Pair 1/221] vol=796.3 ų, spg=122, dims= 7.094 15.824: 1 WP choices. WP #1: spg=122, count=7, dof=3, n_wps=3, wyckoff=[['16e'], ['4b'], ['4a']] ID 1-1: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.948, -2.864, 0.019, 0.114 9.906, 0.990, 0.116, -2.5, 8.7s [best-energy-ok] ID 2-2: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.873, -1.976, 0.062, 0.098 54.294, 0.696, 3.494, -21.4, 2.1s ID 3-3: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.903, -2.751, 0.019, 0.035 10.951, 0.988, 0.142, -2.9, 7.5s ID 4-4: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.938, -2.802, 0.017, 0.102 10.960, 0.988, 0.142, -2.9, 3.6s ID 5-5: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.867, -2.504, 0.020, 0.247 54.499, 0.693, 3.520, -21.5, 1.5s ID 6-6: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.950, -2.866, 0.018, 0.060 10.059, 0.990, 0.120, -2.6, 2.7s ID 7-7: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.882, 4.123, 0.036, 0.148 24.201, 0.940, 0.694, -8.4, 4.4s ID 8-8: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.903, -2.751, 0.019, 0.035 10.951, 0.988, 0.142, -2.9, 7.5s ID 9-10: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.949, -2.866, 0.018, 0.057 20.951, 0.955, 0.520, -7.1, 3.0s ID 10-11: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.906, -2.755, 0.020, 0.066 11.594, 0.986, 0.159, -3.2, 3.9s ID 11-12: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.905, -2.751, 0.019, 0.052 10.953, 0.988, 0.142, -2.9, 6.5s ID 12-14: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.905, -2.750, 0.019, 0.083 10.953, 0.988, 0.142, -2.9, 7.5s ID 13-16: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.948, -2.866, 0.019, 0.084 20.994, 0.954, 0.522, -7.1, 2.6s ID 14-17: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.951, -2.814, 0.018, 0.090 9.906, 0.990, 0.116, -2.5, 2.3s ID 15-19: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.874, -1.976, 0.062, 0.096 53.995, 0.699, 3.455, -21.2, 1.9s ID 16-20: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.950, -2.866, 0.018, 0.081 10.923, 0.988, 0.141, -2.9, 3.1s ID 17-21: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.907, -2.555, 0.048, 0.023 22.670, 0.947, 0.609, -7.8, 2.9s ID 18-22: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.950, -2.864, 0.019, 0.076 9.906, 0.990, 0.116, -2.5, 2.5s ID 19-23: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.950, -2.864, 0.019, 0.076 10.956, 0.988, 0.142, -2.9, 2.8s ID 20-24: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.954, -2.819, 0.021, 0.085 9.906, 0.990, 0.116, -2.5, 2.8s ID 21-26: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.841, -2.373, 0.067, 0.365 57.707, 0.656, 3.947, -22.9, 20.6s ID 22-27: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.931, -2.633, 0.041, 0.271 10.942, 0.988, 0.142, -2.9, 2.5s ID 23-28: * 24 5 122 I-42d 3.21 16e 4b 4a , vol=796.3 ų 0.939, -2.802, 0.017, 0.106 9.905, 0.990, 0.116, -2.5, 3.5s [best-energy-ok] Metrics: Wr=9.9053, R2=0.9899, Chi2=0.1163, score=-2.5006, accepted=True, E=-2.8024, dE=0.0641 Early stop: excellent solution found. Final refinement results: Wr=9.9053, R2=0.9899, Chi2=0.1163 Best structure saved to 0510/cifs/Match_Cl4KTl_122.cif Accepted solution: spg=122, Wr=9.9053, R2=0.9899, Chi2=0.1163, score=-2.5006, E=-2.8024, dE=0.0641, Good fit found early: spg=122, R2=0.9899, Chi2=0.1163, dE_global=0.0641. Stopping search after pair 1/221 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 02.3s 2) Structure inference: 4m 46.2s Total: 10m 48.5s Best solution: spg=122, Wr=9.9053, R2=0.9899, Chi2=0.1163, score=-2.5006, E=-2.8024, dE=0.0641, Return best result in spg=122. Best inferred-SG score observed: -2.5006