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Cu2GdSi2_139
Solved Structure
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Energy-R2 Fit
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FormulaCu2GdSi2
Crystal Systemtetragonal
Input SG139
Solved SG69
R20.9981
Chi20.0223
Rwp/Wr4.2815
Statusaccepted
Valid Structures10
Candidates917
Total Time14m 52.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs395
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
344 2 60 644.5 0.0215 220 28 1.991 9.977 5.416 11.927 345 1 64 1278.0 0.0564 187 7 1.995 5.673 11.646 19.343 346 1 64 1278.0 0.0564 191 7 2.017 11.646 19.343 5.673 347 2 25 350.2 0.0840 292 13 2.025 2.919 12.028 9.974 348 2 63 644.5 0.0441 196 18 2.027 5.416 9.977 11.927 349 1 64 1278.0 0.0564 203 7 2.079 5.673 19.343 11.646 350 2 60 680.8 0.0385 244 16 2.083 12.028 9.977 5.673 351 5 62 350.2 0.0840 312 13 2.093 2.919 9.974 12.028 352 4 63 1015.4 0.0256 402 9 2.126 29.877 4.931 6.892 353 2 60 680.8 0.0385 256 16 2.134 9.977 12.028 5.673 354 2 63 679.8 0.0270 292 19 2.142 4.010 5.673 29.877 355 2 25 350.2 0.0840 328 13 2.146 2.919 9.974 12.028 356 2 63 680.8 0.0727 180 14 2.166 6.952 9.977 9.815 357 4 63 1015.4 0.0256 426 9 2.188 29.877 6.892 4.931 358 4 64 680.8 0.0727 252 10 2.195 9.977 6.952 9.815 359 2 63 680.8 0.0690 148 19 2.222 12.028 9.977 5.673 360 5 62 641.1 0.0049 1000 29 2.377 4.010 8.025 19.918 361 5 62 641.1 0.0049 1000 29 2.377 19.918 8.025 4.010 362 4 64 680.8 0.0727 300 10 2.395 6.952 9.977 9.815 363 5 62 641.1 0.0044 1120 29 2.419 19.918 4.010 8.025 364 5 62 350.2 0.0840 445 13 2.500 9.974 2.919 12.028 365 2 25 316.0 0.0917 248 26 2.550 5.119 21.763 2.837 366 2 63 639.0 0.0653 204 21 2.593 5.673 11.646 9.671 367 4 64 679.8 0.0270 504 16 2.595 4.010 5.673 29.877 368 2 63 680.8 0.0690 184 21 2.599 9.977 12.028 5.673 369 1 26 316.0 0.0917 260 26 2.611 2.837 5.119 21.763 370 1 26 316.0 0.0917 260 26 2.611 2.837 21.763 5.119 371 2 25 316.0 0.0917 284 26 2.729 2.837 21.763 5.119 372 4 63 1015.4 0.0256 678 9 2.760 6.892 4.931 29.877 373 2 60 679.8 0.0443 320 20 2.802 29.877 4.010 5.673 374 5 62 679.8 0.0048 1400 28 2.833 29.877 4.010 5.673 375 4 63 1015.4 0.0256 726 9 2.856 4.931 6.892 29.877 376 1 64 1260.6 0.0441 273 13 2.873 9.977 33.094 3.818 377 2 63 679.8 0.0443 388 20 3.086 4.010 29.877 5.673 378 3 55 316.0 0.0917 390 26 3.198 5.119 21.763 2.837 379 3 55 316.0 0.0917 390 26 3.198 21.763 5.119 2.837 380 2 60 679.8 0.0443 420 20 3.210 4.010 29.877 5.673 381 4 63 1015.4 0.0256 978 9 3.315 6.892 29.877 4.931 382 4 64 639.0 0.0653 334 21 3.318 5.673 11.646 9.671 383 4 63 1015.4 0.0256 1002 9 3.356 4.931 29.877 6.892 384 5 62 680.8 0.0385 680 16 3.478 5.673 12.028 9.977 385 2 25 316.0 0.0917 476 26 3.533 5.119 2.837 21.763 386 5 62 680.8 0.0385 770 16 3.701 5.673 9.977 12.028 387 2 164 639.2 0.0624 480 21 3.905 5.729 22.492 388 5 62 680.8 0.0385 890 16 3.979 9.977 5.673 12.028 389 5 62 680.8 0.0385 890 16 3.979 12.028 5.673 9.977 390 5 62 679.8 0.0443 650 20 3.994 5.673 29.877 4.010 391 5 62 644.5 0.0441 670 22 4.123 9.977 11.927 5.416 392 5 62 662.2 0.0288 1260 20 4.619 15.657 2.492 16.971 393 5 62 679.8 0.0443 1370 20 5.798 4.010 5.673 29.877 394 5 62 679.8 0.0443 1370 20 5.798 29.877 5.673 4.010 395 5 62 679.8 0.0443 1400 20 5.861 5.673 4.010 29.877 [Pair 1/395] vol=320.7 ų, spg=69, dims= 5.673 9.970 5.670: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['4a'], ['8f']] ID 1-1: * 20 4 69 Fmmm 7.05 8i 4a 8f , vol=320.7 ų 0.794, -5.149, 0.136, 0.191 63.982, 0.574, 4.987, -25.7, 16.9s [best-energy-ok] ID 2-5: * 20 4 69 Fmmm 7.05 8i 4a 8f , vol=320.7 ų 0.794, -5.149, 0.136, 0.191 63.982, 0.574, 4.987, -25.7, 8.4s Metrics: Wr=63.9818, R2=0.5736, Chi2=4.9872, score=-25.7297, accepted=False, E=-5.1493, dE=0.0000 Final refinement results: Wr=63.9818, R2=0.5736, Chi2=4.9872 Best structure saved to 0510/cifs/Match_Cu2GdSi2_69.cif [Pair 2/395] vol=320.7 ų, spg=69, dims= 9.970 5.673 5.670: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['4a'], ['8f']] ID 3-1: * 20 4 69 Fmmm 7.05 8i 4a 8f , vol=320.7 ų 0.794, -5.149, 0.136, 0.191 63.982, 0.574, 4.987, -25.7, 8.3s [best-energy-ok] ID 4-5: * 20 4 69 Fmmm 7.05 8i 4a 8f , vol=320.7 ų 0.794, -5.149, 0.136, 0.191 63.982, 0.574, 4.987, -25.7, 8.3s Metrics: Wr=63.9818, R2=0.5736, Chi2=4.9872, score=-25.7297, accepted=False, E=-5.1493, dE=0.0000 Final refinement results: Wr=63.9818, R2=0.5736, Chi2=4.9872 Best structure saved to 0510/cifs/Match_Cu2GdSi2_69.cif [Pair 3/395] vol=320.7 ų, spg=69, dims= 5.673 5.670 9.970: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] ID 5-1: * 20 4 69 Fmmm 7.05 8f 4a 8i , vol=320.7 ų 0.978, -7.215, 0.001, 0.049 4.281, 0.998, 0.022, -0.2, 2.1s [best-energy-ok] ID 6-5: * 20 4 69 Fmmm 7.05 8f 4a 8i , vol=320.7 ų 0.978, -7.215, 0.001, 0.063 4.285, 0.998, 0.022, -0.2, 1.8s ID 7-8: * 20 4 69 Fmmm 7.05 8f 4a 8i , vol=320.7 ų 0.978, -7.215, 0.001, 0.063 4.285, 0.998, 0.022, -0.2, 2.4s ID 8-9: * 20 4 69 Fmmm 7.05 8f 4a 8i , vol=320.7 ų 0.978, -7.215, 0.001, 0.049 4.281, 0.998, 0.022, -0.2, 2.3s Metrics: Wr=4.2815, R2=0.9981, Chi2=0.0223, score=-0.2199, accepted=True, E=-7.2153, dE=0.0000 Final refinement results: Wr=4.2815, R2=0.9981, Chi2=0.0223 Best structure saved to 0510/cifs/Match_Cu2GdSi2_69.cif Accepted solution: spg=69, Wr=4.2815, R2=0.9981, Chi2=0.0223, score=-0.2199, E=-7.2153, dE=0.0000, Good fit found for spg=69, but skipping early stop because only 8 structures have been explored WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['4a'], ['8f']] ID 9-1: * 20 4 69 Fmmm 7.05 8i 4a 8f , vol=320.7 ų 0.863, -7.048, 0.018, 0.049 55.368, 0.681, 3.735, -21.9, 3.6s ID 10-5: * 20 4 69 Fmmm 7.05 8i 4a 8f , vol=320.7 ų 0.865, -7.048, 0.017, 0.074 55.139, 0.683, 3.704, -21.8, 3.5s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=69, Wr=4.2815, R2=0.9981, Chi2=0.0223, score=-0.2199, E=-7.2153, dE=0.0000, Good fit found early: spg=69, R2=0.9981, Chi2=0.0223, dE_global=0.0000. Stopping search after pair 3/395 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 22.4s 2) Structure inference: 2m 30.3s Total: 14m 52.7s Best solution: spg=69, Wr=4.2815, R2=0.9981, Chi2=0.0223, score=-0.2199, E=-7.2153, dE=0.0000, Return best result in spg=69. Best inferred-SG score observed: -0.2199