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KMo3Se3_176
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaKMo3Se3
Crystal Systemhexagonal
Input SG176
Solved SG162
R20.9812
Chi20.1643
Rwp/Wr13.584
Statusbest_result
Valid Structures16
Candidates505
Total Time14m 17.1s
Search Details
Phase 1 SGs137
Phase 2 Pairs278
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
212 1 61 1480.9 0.0103 322 29 1.171 5.022 9.215 32.000 213 1 61 1480.9 0.0103 322 29 1.171 9.215 32.000 5.022 214 1 62 1219.6 0.0208 299 22 1.189 16.175 4.721 15.971 215 3 5 777.3 0.0333 630 11 1.199 7.535 15.971 8.055 53.310 216 1 62 1473.5 0.0227 246 21 1.200 12.064 15.971 7.648 217 1 33 765.7 0.0310 294 27 1.207 31.768 9.238 2.609 218 1 19 765.7 0.0310 294 27 1.207 31.768 9.238 2.609 219 1 62 1366.2 0.0221 255 23 1.216 6.032 15.971 14.182 220 1 62 1366.2 0.0221 259 23 1.225 6.032 14.182 15.971 221 1 62 1473.5 0.0227 258 21 1.229 15.971 12.064 7.648 222 1 61 1481.7 0.0173 322 21 1.233 32.026 9.213 5.022 223 1 61 1481.7 0.0173 322 21 1.233 9.213 5.022 32.026 224 1 61 1481.7 0.0173 322 21 1.233 5.022 32.026 9.213 225 2 55 735.8 0.0306 504 17 1.236 5.022 31.942 4.587 226 2 55 735.8 0.0306 504 17 1.236 31.942 5.022 4.587 227 3 5 797.2 0.0285 806 11 1.292 29.076 2.521 11.061 79.530 228 1 31 765.7 0.0376 370 21 1.297 2.609 9.238 31.768 229 1 62 1366.2 0.0221 291 23 1.299 14.182 6.032 15.971 230 1 62 1366.2 0.0221 291 23 1.299 15.971 6.032 14.182 231 1 31 765.7 0.0310 342 27 1.302 9.238 31.768 2.609 232 2 55 1304.7 0.0136 474 22 1.303 6.324 12.918 15.971 233 2 55 1304.7 0.0136 474 22 1.303 12.918 6.324 15.971 234 2 55 1304.7 0.0136 498 22 1.335 6.324 15.971 12.918 235 2 55 1304.7 0.0136 498 22 1.335 15.971 6.324 12.918 236 1 62 1481.7 0.0173 378 21 1.335 32.026 9.213 5.022 237 3 58 606.2 0.0391 667 15 1.343 8.264 31.043 2.363 238 3 58 606.2 0.0391 667 15 1.343 31.043 8.264 2.363 239 1 31 765.7 0.0310 370 27 1.354 2.609 31.768 9.238 240 1 62 1481.7 0.0173 394 21 1.363 9.213 5.022 32.026 241 1 62 1481.7 0.0173 394 21 1.363 32.026 5.022 9.213 242 5 12 797.2 0.0285 940 11 1.395 29.076 2.521 11.061 79.530 243 2 55 1304.7 0.0136 546 22 1.398 15.971 12.918 6.324 244 2 55 1304.7 0.0136 546 22 1.398 12.918 15.971 6.324 245 2 55 1479.3 0.0115 538 23 1.412 10.986 16.863 7.985 246 2 55 1479.3 0.0115 538 23 1.412 16.863 10.986 7.985 247 3 5 817.0 0.0240 906 14 1.445 35.602 8.274 3.236 59.000 248 2 55 765.7 0.0333 560 19 1.449 31.768 9.238 2.609 249 2 55 765.7 0.0333 560 19 1.449 9.238 31.768 2.609 250 5 12 817.0 0.0240 954 14 1.483 35.602 8.274 3.236 59.000 251 2 55 1238.1 0.0147 646 21 1.495 27.666 5.604 7.985 252 2 55 1238.1 0.0147 646 21 1.495 5.604 27.666 7.985 253 2 55 1138.3 0.0382 812 8 1.508 18.272 26.635 2.339 254 2 55 1138.3 0.0382 812 8 1.508 26.635 18.272 2.339 255 3 58 735.8 0.0269 605 26 1.575 4.587 31.942 5.022 256 3 58 735.8 0.0269 605 26 1.575 31.942 4.587 5.022 257 3 58 765.7 0.0376 684 18 1.639 31.768 9.238 2.609 258 3 58 765.7 0.0376 684 18 1.639 9.238 31.768 2.609 259 2 55 1153.8 0.0326 464 20 1.645 6.519 7.388 23.956 260 2 55 1153.8 0.0326 464 20 1.645 7.388 6.519 23.956 261 6 62 735.8 0.0149 1104 25 1.647 31.942 4.587 5.022 262 2 55 1233.2 0.0361 502 16 1.658 15.593 9.904 7.985 263 2 55 1233.2 0.0361 502 16 1.658 9.904 15.593 7.985 264 6 62 606.2 0.0367 1182 14 1.687 8.264 2.363 31.043 265 2 12 1218.6 0.0418 618 14 1.822 3.369 15.971 28.288 53.190 266 2 55 1366.2 0.0221 582 23 1.837 15.971 14.182 6.032 267 2 55 1366.2 0.0221 582 23 1.837 14.182 15.971 6.032 268 2 55 1481.7 0.0173 756 21 1.889 5.022 32.026 9.213 269 2 55 1481.7 0.0173 756 21 1.889 32.026 5.022 9.213 270 2 55 1481.7 0.0173 788 21 1.928 32.026 9.213 5.022 271 2 55 1481.7 0.0173 788 21 1.928 9.213 32.026 5.022 272 6 62 735.8 0.0269 1080 25 2.065 4.587 5.022 31.942 273 2 55 1441.1 0.0341 610 20 2.147 22.460 8.035 7.985 274 2 55 1441.1 0.0341 610 20 2.147 8.035 22.460 7.985 275 2 55 1398.9 0.0380 570 22 2.234 5.319 20.254 12.985 276 2 55 1398.9 0.0380 570 22 2.234 20.254 5.319 12.985 277 6 62 765.7 0.0399 1212 18 2.235 9.238 2.609 31.768 278 6 62 765.7 0.0310 1212 27 2.451 31.768 2.609 9.238 [Pair 1/278] vol=333.1 ų, spg=162, dims= 9.213 4.531: 1 WP choices. WP #1: spg=162, count=1, dof=4, n_wps=3, wyckoff=[['2d'], ['6k'], ['6k']] ID 1-1: * 14 6 162 P-31m 5.62 2d 6k 6k , vol=333.1 ų 0.400, -5.363, 0.057, 0.086 ID 2-3: * 14 6 162 P-31m 5.62 2d 6k 6k , vol=333.1 ų 0.960, -6.984, 0.013, 0.060 13.587, 0.981, 0.164, -4.0, 12.1s [best-energy-ok] ID 3-4: * 14 6 162 P-31m 5.62 2d 6k 6k , vol=333.1 ų 0.960, -6.984, 0.014, 0.050 13.587, 0.981, 0.164, -4.0, 3.8s ID 4-5: * 14 6 162 P-31m 5.62 2d 6k 6k , vol=333.1 ų 0.384, -5.064, 0.070, 0.062 ID 5-8: * 14 6 162 P-31m 5.62 2d 6k 6k , vol=333.1 ų 0.391, -5.490, 0.037, 0.073 ID 6-9: * 14 6 162 P-31m 5.62 2d 6k 6k , vol=333.1 ų 0.399, -5.490, 0.040, 0.096 ID 7-12: * 14 6 162 P-31m 5.62 2d 6k 6k , vol=333.1 ų 0.959, -6.980, 0.007, 0.259 13.585, 0.981, 0.164, -4.0, 4.0s [best-energy-ok] ID 8-13: * 14 6 162 P-31m 5.62 2d 6k 6k , vol=333.1 ų 0.960, -6.984, 0.013, 0.092 13.587, 0.981, 0.164, -4.0, 3.8s ID 9-14: * 14 6 162 P-31m 5.62 2d 6k 6k , vol=333.1 ų 0.960, -6.984, 0.014, 0.076 13.584, 0.981, 0.164, -4.0, 3.7s [best-energy-ok] ID 10-17: * 14 6 162 P-31m 5.62 2d 6k 6k , vol=333.1 ų 0.960, -6.981, 0.020, 0.327 13.585, 0.981, 0.164, -4.0, 4.0s ID 11-19: * 14 6 162 P-31m 5.62 2d 6k 6k , vol=333.1 ų 0.398, -5.364, 0.057, 0.069 ID 12-20: * 14 6 162 P-31m 5.62 2d 6k 6k , vol=333.1 ų 0.370, -5.485, 0.038, 0.218 ID 13-22: * 14 6 162 P-31m 5.62 2d 6k 6k , vol=333.1 ų 0.961, -6.983, 0.013, 0.121 13.587, 0.981, 0.164, -4.0, 3.6s ID 14-23: * 14 6 162 P-31m 5.62 2d 6k 6k , vol=333.1 ų 0.960, -6.984, 0.011, 0.053 13.588, 0.981, 0.164, -4.0, 4.2s ID 15-24: * 14 6 162 P-31m 5.62 2d 6k 6k , vol=333.1 ų 0.253, -5.307, 0.027, 0.089 ID 16-25: * 14 6 162 P-31m 5.62 2d 6k 6k , vol=333.1 ų 0.274, -5.581, 0.028, 0.092 Metrics: Wr=13.5840, R2=0.9812, Chi2=0.1643, score=-3.9946, accepted=False, E=-6.9838, dE=0.0001 Final refinement results: Wr=13.5840, R2=0.9812, Chi2=0.1643 Best structure saved to 0510/cifs/Match_KMo3Se3_162.cif Excellent r2 fit (not strictly accepted: R2=0.9812, Chi2=0.1643, dE_global=0.0001) for spg=162. Will finish remaining WPs for pair 1, then stop. Stopping after pair 1/278 (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: 11m 38.5s 2) Structure inference: 2m 38.6s Total: 14m 17.1s No acceptance; return best result in spg=162 Best inferred-SG score observed: -3.9946