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AsGaNi3_187
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAsGaNi3
Crystal Systemhexagonal
Input SG187
Solved SG187
R20.9987
Chi20.0226
Rwp/Wr3.5586
Statusaccepted
Valid Structures10
Candidates1378
Total Time7m 31.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs484
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
422 2 62 820.8 0.0163 412 4 2.261 6.149 9.770 13.661 423 6 38 529.8 0.0033 1266 8 2.264 3.956 9.770 13.708 424 2 57 820.8 0.0163 418 4 2.277 6.149 13.661 9.770 425 2 40 820.8 0.0163 418 4 2.277 13.661 6.149 9.770 426 4 63 820.8 0.0163 420 4 2.282 13.661 6.149 9.770 427 4 63 820.8 0.0163 420 4 2.282 9.770 6.149 13.661 428 2 62 820.8 0.0163 424 4 2.293 13.661 6.149 9.770 429 2 62 820.8 0.0163 424 4 2.293 9.770 6.149 13.661 430 1 63 1064.9 0.0197 177 7 2.304 3.998 9.770 27.262 431 2 40 820.8 0.0163 444 4 2.347 9.770 13.661 6.149 432 2 57 820.8 0.0163 446 4 2.352 13.661 6.149 9.770 433 2 57 820.8 0.0163 448 4 2.357 9.770 13.661 6.149 434 1 63 1064.9 0.0197 189 7 2.381 27.262 3.998 9.770 435 2 40 820.8 0.0163 458 4 2.383 9.770 6.149 13.661 436 4 63 820.8 0.0163 462 4 2.394 13.661 9.770 6.149 437 4 63 820.8 0.0163 462 4 2.394 6.149 9.770 13.661 438 2 57 820.8 0.0163 464 4 2.399 13.661 9.770 6.149 439 2 40 820.8 0.0163 474 4 2.425 6.149 13.661 9.770 440 2 40 820.8 0.0163 482 4 2.445 6.149 9.770 13.661 441 4 63 820.8 0.0163 518 4 2.535 6.149 13.661 9.770 442 4 63 820.8 0.0163 518 4 2.535 9.770 13.661 6.149 443 6 38 529.8 0.0033 1656 8 2.589 6.854 3.956 19.540 444 1 63 1064.9 0.0197 225 7 2.598 27.262 9.770 3.998 445 6 38 529.8 0.0033 1668 8 2.599 3.956 6.854 19.540 446 1 63 1064.9 0.0197 285 7 2.924 3.998 27.262 9.770 447 1 63 1064.9 0.0197 297 7 2.985 9.770 27.262 3.998 448 2 166 973.6 0.0446 168 9 3.325 9.700 11.949 449 2 179 1043.2 0.0050 430 22 3.489 6.854 25.641 450 2 194 949.8 0.0094 232 30 3.651 11.270 8.634 451 2 57 751.0 0.0354 374 8 3.769 5.607 9.770 13.708 452 2 62 751.0 0.0354 380 8 3.799 5.607 13.708 9.770 453 2 62 751.0 0.0354 380 8 3.799 9.770 13.708 5.607 454 2 57 751.0 0.0354 390 8 3.849 9.770 5.607 13.708 455 2 40 751.0 0.0354 392 8 3.859 13.708 9.770 5.607 456 4 63 751.0 0.0354 394 8 3.869 9.770 5.607 13.708 457 4 63 751.0 0.0354 394 8 3.869 13.708 5.607 9.770 458 2 62 751.0 0.0354 396 8 3.878 5.607 9.770 13.708 459 2 62 751.0 0.0354 396 8 3.878 13.708 9.770 5.607 460 2 57 751.0 0.0354 398 8 3.888 5.607 13.708 9.770 461 2 40 751.0 0.0354 400 8 3.898 13.708 5.607 9.770 462 2 62 751.0 0.0354 412 8 3.956 9.770 5.607 13.708 463 2 62 751.0 0.0354 412 8 3.956 13.708 5.607 9.770 464 2 40 751.0 0.0354 424 8 4.013 9.770 13.708 5.607 465 2 57 751.0 0.0354 430 8 4.041 13.708 5.607 9.770 466 2 57 751.0 0.0354 438 8 4.079 9.770 13.708 5.607 467 2 40 751.0 0.0354 440 8 4.088 9.770 5.607 13.708 468 4 63 751.0 0.0354 450 8 4.134 5.607 9.770 13.708 469 4 63 751.0 0.0354 450 8 4.134 13.708 9.770 5.607 470 2 57 751.0 0.0354 454 8 4.153 13.708 9.770 5.607 471 2 40 751.0 0.0354 464 8 4.198 5.607 13.708 9.770 472 2 40 751.0 0.0354 472 8 4.234 5.607 9.770 13.708 473 4 63 751.0 0.0354 506 8 4.384 5.607 13.708 9.770 474 4 63 751.0 0.0354 506 8 4.384 9.770 13.708 5.607 475 2 194 871.4 0.0328 194 30 5.264 13.701 5.360 476 6 64 1064.9 0.0197 990 7 5.449 27.262 3.998 9.770 477 6 64 1064.9 0.0197 1014 7 5.515 27.262 9.770 3.998 478 2 194 928.0 0.0323 270 24 5.718 9.759 11.252 479 2 179 1239.4 0.0084 600 25 5.859 19.540 3.748 480 6 64 1064.9 0.0197 1170 7 5.924 9.770 3.998 27.262 481 6 64 1064.9 0.0197 1254 7 6.133 3.998 9.770 27.262 482 6 64 1064.9 0.0197 1266 7 6.162 9.770 27.262 3.998 483 6 64 1064.9 0.0197 1326 7 6.306 3.998 27.262 9.770 484 2 179 1089.7 0.0451 430 29 9.786 11.164 10.097 [Pair 1/484] vol=66.1 ų, spg=187, dims= 3.955 4.882: 2 WP choices. WP #1: spg=187, count=1, dof=1, n_wps=4, wyckoff=[['1e'], ['1d'], ['2g', '1f']] ID 1-3: * 5 3 187 P-6m2 8.05 1e 1d 2g 1f , vol=66.1 ų 0.972, -5.305, 0.007, 0.064 3.559, 0.999, 0.023, 0.1, 10.7s [best-energy-ok] ID 2-4: * 5 3 187 P-6m2 8.05 1e 1d 2g 1f , vol=66.1 ų 0.972, -5.305, 0.007, 0.064 3.559, 0.999, 0.023, 0.1, 1.6s Metrics: Wr=3.5586, R2=0.9987, Chi2=0.0226, score=0.0701, accepted=True, E=-5.3050, dE=0.0000 Final refinement results: Wr=3.5586, R2=0.9987, Chi2=0.0226 Best structure saved to 0510/cifs/Match_AsGaNi3_187.cif Accepted solution: spg=187, Wr=3.5586, R2=0.9987, Chi2=0.0226, score=0.0701, E=-5.3050, dE=0.0000, Good fit found for spg=187, but skipping early stop because only 2 structures have been explored WP #2: spg=187, count=1, dof=1, n_wps=4, wyckoff=[['1d'], ['1e'], ['2g', '1f']] ID 3-3: * 5 3 187 P-6m2 8.05 1d 1e 2g 1f , vol=66.1 ų 0.972, -5.259, 0.002, 0.093 4.518, 0.998, 0.036, -0.3, 1.7s [best-energy-ok] ID 4-4: * 5 3 187 P-6m2 8.05 1d 1e 2g 1f , vol=66.1 ų 0.972, -5.259, 0.002, 0.093 4.518, 0.998, 0.036, -0.3, 1.5s Metrics: Wr=4.5180, R2=0.9979, Chi2=0.0364, score=-0.3177, accepted=True, E=-5.2591, dE=0.0459 Accepted solution: spg=187, Wr=3.5586, R2=0.9987, Chi2=0.0226, score=0.0701, E=-5.3050, dE=0.0000, Good fit found for spg=187, but skipping early stop because only 4 structures have been explored [Pair 2/484] vol=66.1 ų, spg=143, dims= 3.955 4.882: 1 WP choices. WP #1: spg=143, count=1, dof=5, n_wps=3, wyckoff=[['1b'], ['1a'], ['3d']] ID 5-2: * 5 7 143 P3 8.05 1b 1a 3d , vol=66.1 ų 0.534, -4.761, 0.126, 0.081 ID 6-4: * 5 7 143 P3 8.05 1b 1a 3d , vol=66.1 ų 0.534, -4.761, 0.126, 0.084 ID 7-5: * 5 7 143 P3 8.05 1b 1a 3d , vol=66.1 ų 0.533, -4.761, 0.127, 0.044 ID 8-6: * 5 7 143 P3 8.05 1b 1a 3d , vol=66.1 ų 0.532, -4.761, 0.127, 0.074 ID 9-7: * 5 7 143 P3 8.05 1b 1a 3d , vol=66.1 ų 0.534, -4.761, 0.127, 0.077 ID 10-9: * 5 7 143 P3 8.05 1b 1a 3d , vol=66.1 ų 0.534, -4.761, 0.127, 0.077 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 16.3s 2) Structure inference: 1m 15.1s Total: 7m 31.4s Best solution: spg=187, Wr=3.5586, R2=0.9987, Chi2=0.0226, score=0.0701, E=-5.3050, dE=0.0000, Return best result in spg=187. Best inferred-SG score observed: 0.0701