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LiPd2Si_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLiPd2Si
Crystal Systemcubic
Input SG225
Solved SG166
R20.9987
Chi20.0187
Rwp/Wr3.5632
Statusaccepted
Valid Structures10
Candidates4076
Total Time12m 52.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs1325
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
1278 1 78 357.2 0.1199 88 30 11.548 9.425 4.021 1279 1 86 357.2 0.1199 88 30 11.548 9.425 4.021 1280 1 161 831.7 0.0925 112 12 11.605 11.926 6.753 1281 1 148 831.7 0.0925 112 12 11.605 11.926 6.753 1282 2 191 542.8 0.1049 78 25 11.633 13.771 3.305 1283 2 182 391.5 0.2222 86 17 11.654 13.771 2.384 1284 3 123 288.8 0.0989 150 26 11.713 5.127 10.990 1285 8 194 283.7 0.1199 136 25 11.716 5.950 9.254 1286 2 164 568.7 0.0169 328 25 11.773 5.961 18.480 1287 1 166 1279.3 0.0600 92 14 11.783 10.323 13.862 1288 2 167 1279.3 0.0600 93 14 11.847 10.323 13.862 1289 3 167 831.7 0.0925 117 12 11.861 11.926 6.753 1290 1 161 1210.1 0.0518 128 12 11.867 12.521 8.913 1291 1 148 1210.1 0.0518 128 12 11.867 12.521 8.913 1292 5 164 244.8 0.0797 283 20 11.986 4.865 11.941 1293 1 160 442.0 0.1373 168 12 12.133 4.971 20.653 1294 2 185 489.7 0.0537 146 29 12.428 6.880 11.946 1295 3 123 357.2 0.1199 102 30 12.432 9.425 4.021 1296 2 185 391.5 0.2222 98 17 12.441 13.771 2.384 1297 2 182 542.8 0.1049 90 25 12.496 13.771 3.305 1298 1 160 612.4 0.0788 240 10 12.574 4.918 29.240 1299 3 122 714.4 0.1199 94 17 12.861 9.425 8.041 1300 2 185 542.8 0.1049 108 22 12.875 13.771 3.305 1301 5 166 612.4 0.0788 281 10 13.606 4.918 29.240 1302 2 92 357.2 0.1199 128 30 13.927 9.425 4.021 1303 1 161 1279.3 0.0600 132 14 14.114 10.323 13.862 1304 1 148 1279.3 0.0600 132 14 14.114 10.323 13.862 1305 3 156 244.8 0.0797 396 20 14.178 4.865 11.941 1306 2 185 367.2 0.1360 194 20 15.045 4.865 17.912 1307 1 144 367.2 0.1360 200 20 15.276 4.865 17.912 1308 1 144 437.4 0.0926 176 27 15.489 6.883 10.661 1309 1 144 489.4 0.0815 184 29 16.475 6.881 11.935 1310 2 107 1351.2 0.0192 394 17 17.418 17.906 4.214 1311 4 164 487.4 0.0910 216 26 17.663 13.742 2.981 1312 3 88 1351.2 0.0216 456 14 17.910 17.906 4.214 1313 1 144 487.4 0.0960 224 26 18.378 13.742 2.981 1314 4 164 391.5 0.2222 216 17 18.470 13.771 2.384 1315 1 144 437.4 0.1308 224 23 18.572 13.767 2.665 1316 1 144 391.5 0.2222 224 17 18.809 13.771 2.384 1317 9 166 442.0 0.1373 440 12 19.636 4.971 20.653 1318 2 76 357.2 0.1199 264 30 20.001 9.425 4.021 1319 1 144 542.8 0.1049 232 25 20.063 13.771 3.305 1320 4 164 542.8 0.1049 246 25 20.659 13.771 3.305 1321 3 82 714.4 0.1199 276 17 22.038 9.425 8.041 1322 2 107 959.2 0.0764 348 15 22.569 12.295 6.346 1323 4 164 489.4 0.0815 402 29 24.351 6.881 11.935 1324 4 164 367.2 0.1360 558 20 25.516 4.865 17.912 1325 2 107 1240.3 0.0672 376 17 26.892 16.882 4.352 [Pair 1/1325] vol=211.7 ų, spg=225, dims= 5.960: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['8c'], ['4a']] ID 1-1: * 16 1 225 Fm-3m 7.78 4b 8c 4a , vol=211.7 ų 0.979, -5.119, 0.003, 0.000 3.661, 0.999, 0.020, 0.0, 8.8s [best-energy-ok] Metrics: Wr=3.6606, R2=0.9986, Chi2=0.0198, score=0.0298, accepted=True, E=-5.1188, dE=0.0000 Final refinement results: Wr=3.6606, R2=0.9986, Chi2=0.0198 Best structure saved to 0510/cifs/Match_LiPd2Si_225.cif Accepted solution: spg=225, Wr=3.6606, R2=0.9986, Chi2=0.0198, score=0.0298, E=-5.1188, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/1325] vol=211.7 ų, spg=216, dims= 5.960: 1 WP choices. WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4c', '4a'], ['4b']] ID 2-1: * 16 1 216 F-43m 7.78 4d 4c 4a 4b , vol=211.7 ų 0.665, -4.807, 0.059, 0.000 [Pair 3/1325] vol=105.8 ų, spg=139, dims= 4.214 5.961: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['4e'], ['2b']] ID 3-3: * 8 3 139 I4/mmm 7.78 2a 4e 2b , vol=105.8 ų 0.902, 0.257, 0.049, 0.025 19.640, 0.961, 0.569, -6.5, 16.5s ID 4-4: * 8 3 139 I4/mmm 7.78 2a 4e 2b , vol=105.8 ų 0.902, 0.257, 0.049, 0.025 19.640, 0.961, 0.569, -6.5, 16.4s ID 5-6: * 8 3 139 I4/mmm 7.78 2a 4e 2b , vol=105.8 ų 0.902, 0.257, 0.049, 0.081 19.637, 0.961, 0.568, -6.5, 16.8s WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['4d'], ['2a']] ID 6-1: * 8 2 139 I4/mmm 7.78 2b 4d 2a , vol=105.8 ų 0.979, -5.119, 0.003, 0.000 3.714, 0.999, 0.020, 0.0, 1.9s [best-energy-ok] Metrics: Wr=3.7145, R2=0.9986, Chi2=0.0203, score=0.0080, accepted=True, E=-5.1188, dE=0.0000 Final refinement results: Wr=3.7145, R2=0.9986, Chi2=0.0203 Best structure saved to 0510/cifs/Match_LiPd2Si_139.cif Accepted solution: spg=139, Wr=3.7145, R2=0.9986, Chi2=0.0203, score=0.0080, E=-5.1188, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 6 structures have been explored [Pair 4/1325] vol=158.7 ų, spg=166, dims= 4.214 10.324: 1 WP choices. WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['6c'], ['3a']] ID 7-3: * 12 3 166 R-3m 7.78 3b 6c 3a , vol=158.7 ų 0.979, -5.119, 0.004, 0.092 3.564, 0.999, 0.019, 0.1, 1.8s [best-energy-ok] ID 8-4: * 12 3 166 R-3m 7.78 3b 6c 3a , vol=158.7 ų 0.979, -5.119, 0.003, 0.026 3.563, 0.999, 0.019, 0.1, 1.9s [best-energy-ok] ID 9-9: * 12 3 166 R-3m 7.78 3b 6c 3a , vol=158.7 ų 0.979, -5.119, 0.003, 0.026 3.563, 0.999, 0.019, 0.1, 1.7s ID 10-10: * 12 3 166 R-3m 7.78 3b 6c 3a , vol=158.7 ų 0.979, -5.119, 0.004, 0.092 3.564, 0.999, 0.019, 0.1, 1.8s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.5632, R2=0.9987, Chi2=0.0187, score=0.0690, accepted=True, E=-5.1188, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.5632, R2=0.9987, Chi2=0.0187 Best structure saved to 0510/cifs/Match_LiPd2Si_166.cif Accepted solution: spg=166, Wr=3.5632, R2=0.9987, Chi2=0.0187, score=0.0690, E=-5.1188, dE=0.0000, Good fit found early: spg=166, R2=0.9987, Chi2=0.0187, dE_global=0.0000. Stopping search after pair 4/1325 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 43.0s 2) Structure inference: 2m 09.7s Total: 12m 52.7s Best solution: spg=166, Wr=3.5632, R2=0.9987, Chi2=0.0187, score=0.0690, E=-5.1188, dE=0.0000, Return best result in spg=166. Best inferred-SG score observed: 0.0690