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Br2Pm_136
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBr2Pm
Crystal Systemtetragonal
Input SG136
Solved SG136
R20.9986
Chi20.0244
Rwp/Wr3.638
Statusaccepted
Valid Structures10
Candidates873
Total Time6m 44.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs532
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
466 1 185 1374.6 0.0521 122 19 2.630 12.210 10.646 467 1 38 1013.8 0.0472 175 20 2.664 14.896 4.518 15.064 468 1 31 750.0 0.0361 444 13 2.678 3.528 6.717 31.643 469 1 31 750.0 0.0361 444 13 2.678 3.528 31.643 6.717 470 2 36 1013.8 0.0494 213 16 2.692 15.064 4.518 14.896 471 3 62 1268.5 0.0058 651 25 2.760 7.483 10.592 16.003 472 1 33 1013.8 0.0278 198 30 2.784 4.518 14.896 15.064 473 5 63 1013.8 0.0494 234 16 2.822 15.064 4.518 14.896 474 3 72 1013.8 0.0628 207 15 2.834 14.896 15.064 4.518 475 2 60 1013.8 0.0330 206 26 2.839 14.896 4.518 15.064 476 2 60 1013.8 0.0282 228 27 2.855 14.896 15.064 4.518 477 3 62 1268.5 0.0058 723 25 2.909 10.592 7.483 16.003 478 3 62 1268.5 0.0058 723 25 2.909 16.003 7.483 10.592 479 1 33 1013.8 0.0328 198 29 2.929 14.896 4.518 15.064 480 1 19 1013.8 0.0562 198 19 2.965 14.896 15.064 4.518 481 2 60 1013.8 0.0329 226 26 2.970 4.518 14.896 15.064 482 1 189 1374.6 0.0521 132 23 2.996 12.210 10.646 483 2 44 1013.8 0.0562 203 19 3.002 14.896 15.064 4.518 484 3 51 750.0 0.0361 584 13 3.071 3.528 6.717 31.643 485 3 51 750.0 0.0361 587 13 3.079 6.717 3.528 31.643 486 2 57 1013.8 0.0255 261 30 3.089 15.064 4.518 14.896 487 1 31 1013.8 0.0562 216 19 3.096 15.064 4.518 14.896 488 1 31 1013.8 0.0562 228 19 3.181 14.896 15.064 4.518 489 2 163 1374.6 0.0521 150 23 3.194 12.210 10.646 490 3 58 1349.6 0.0231 444 15 3.208 10.592 10.624 11.994 491 2 57 1013.8 0.0329 244 29 3.253 4.518 14.896 15.064 492 3 58 1349.6 0.0231 460 15 3.265 10.592 11.994 10.624 493 3 58 1349.6 0.0231 460 15 3.265 11.994 10.592 10.624 494 4 62 750.0 0.0361 676 13 3.304 3.528 6.717 31.643 495 3 62 1278.7 0.0064 798 27 3.313 14.954 5.663 15.099 496 3 58 1291.0 0.0151 700 15 3.327 4.000 30.475 10.592 497 3 58 1291.0 0.0151 700 15 3.327 30.475 4.000 10.592 498 2 177 1374.6 0.0521 164 23 3.340 12.210 10.646 499 2 36 1013.8 0.0472 323 17 3.350 4.518 15.064 14.896 500 4 58 750.0 0.0361 698 13 3.357 3.528 31.643 6.717 501 4 58 750.0 0.0361 698 13 3.357 31.643 3.528 6.717 502 3 62 1350.2 0.0093 597 26 3.360 11.999 10.624 10.592 503 3 62 1291.0 0.0139 441 27 3.379 4.000 30.475 10.592 504 4 62 750.0 0.0361 718 13 3.405 6.717 3.528 31.643 505 3 55 1013.8 0.0251 321 30 3.407 14.896 4.518 15.064 506 3 55 1013.8 0.0251 321 30 3.407 4.518 14.896 15.064 507 4 58 750.0 0.0361 749 13 3.478 31.643 6.717 3.528 508 4 58 750.0 0.0361 749 13 3.478 6.717 31.643 3.528 509 1 186 1374.6 0.0521 180 23 3.499 12.210 10.646 510 2 26 750.0 0.0361 760 13 3.503 6.717 31.643 3.528 511 1 187 1374.6 0.0521 184 23 3.538 12.210 10.646 512 3 58 1291.0 0.0151 812 15 3.583 30.475 10.592 4.000 513 3 58 1291.0 0.0151 812 15 3.583 10.592 30.475 4.000 514 3 58 1278.7 0.0318 456 15 3.600 5.663 15.099 14.954 515 3 58 1278.7 0.0318 456 15 3.600 15.099 5.663 14.954 516 3 62 1350.2 0.0099 573 30 3.616 10.592 11.999 10.624 517 2 26 750.0 0.0361 820 13 3.639 3.528 31.643 6.717 518 3 62 1225.1 0.0062 981 29 3.685 21.149 3.802 15.237 519 5 63 1013.8 0.0472 399 17 3.724 4.518 15.064 14.896 520 2 44 1013.8 0.0562 332 19 3.839 15.064 4.518 14.896 521 2 44 1013.8 0.0562 343 19 3.902 4.518 15.064 14.896 522 3 51 1278.7 0.0318 543 15 3.929 5.663 15.099 14.954 523 1 31 1013.8 0.0562 348 19 3.930 4.518 15.064 14.896 524 3 51 1278.7 0.0318 573 15 4.036 15.099 5.663 14.954 525 3 58 1278.7 0.0318 600 15 4.130 15.099 14.954 5.663 526 3 62 1263.3 0.0257 555 29 4.962 5.661 14.889 14.987 527 3 62 1291.0 0.0119 1089 27 4.992 30.475 4.000 10.592 528 6 62 1013.8 0.0278 732 30 5.353 4.518 15.064 14.896 529 5 58 1013.8 0.0562 649 19 5.367 4.518 15.064 14.896 530 5 58 1013.8 0.0562 649 19 5.367 15.064 4.518 14.896 531 6 62 1013.8 0.0328 732 29 5.631 14.896 15.064 4.518 532 5 58 1013.8 0.0562 869 19 6.211 14.896 15.064 4.518 [Pair 1/532] vol=210.3 ų, spg=136, dims= 7.482 3.757: 1 WP choices. WP #1: spg=136, count=1, dof=1, n_wps=2, wyckoff=[['4g'], ['2a']] ID 1-3: * 6 3 136 P42/mnm 4.81 4g 2a , vol=210.3 ų 0.985, -4.276, 0.002, 0.053 3.638, 0.999, 0.024, 0.0, 9.1s [best-energy-ok] ID 2-4: * 6 3 136 P42/mnm 4.81 4g 2a , vol=210.3 ų 0.985, -4.276, 0.002, 0.053 3.638, 0.999, 0.024, 0.0, 2.7s ID 3-6: * 6 3 136 P42/mnm 4.81 4g 2a , vol=210.3 ų 0.980, -4.248, 0.002, 0.437 3.803, 0.998, 0.027, -0.0, 2.4s ID 4-7: * 6 3 136 P42/mnm 4.81 4g 2a , vol=210.3 ų 0.980, -4.248, 0.002, 0.437 3.803, 0.998, 0.027, -0.0, 2.5s Metrics: Wr=3.6380, R2=0.9986, Chi2=0.0244, score=0.0378, accepted=True, E=-4.2760, dE=0.0000 Final refinement results: Wr=3.6380, R2=0.9986, Chi2=0.0244 Best structure saved to 0510/cifs/Match_Br2Pm_136.cif Accepted solution: spg=136, Wr=3.6380, R2=0.9986, Chi2=0.0244, score=0.0378, E=-4.2760, dE=0.0000, Good fit found for spg=136, but skipping early stop because only 4 structures have been explored [Pair 2/532] vol=210.3 ų, spg=118, dims= 7.482 3.757: 1 WP choices. WP #1: spg=118, count=1, dof=1, n_wps=2, wyckoff=[['4g'], ['2a']] ID 5-1: * 6 3 118 P-4n2 4.81 4g 2a , vol=210.3 ų 0.781, -4.150, 0.001, 0.180 56.519, 0.668, 5.893, -22.8, 15.9s ID 6-3: * 6 3 118 P-4n2 4.81 4g 2a , vol=210.3 ų 0.914, -4.151, 0.008, 0.044 33.880, 0.881, 2.117, -12.7, 2.2s ID 7-4: * 6 3 118 P-4n2 4.81 4g 2a , vol=210.3 ų 0.914, -4.151, 0.008, 0.044 33.880, 0.881, 2.117, -12.7, 2.0s ID 8-5: * 6 3 118 P-4n2 4.81 4g 2a , vol=210.3 ų 0.781, -4.150, 0.001, 0.180 56.519, 0.668, 5.893, -22.8, 15.7s ID 9-6: * 6 3 118 P-4n2 4.81 4g 2a , vol=210.3 ų 0.781, -4.150, 0.001, 0.179 61.657, 0.605, 7.013, -25.2, 14.0s ID 10-7: * 6 3 118 P-4n2 4.81 4g 2a , vol=210.3 ų 0.781, -4.150, 0.001, 0.179 61.657, 0.605, 7.013, -25.2, 14.1s 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: 4m 30.0s 2) Structure inference: 2m 14.1s Total: 6m 44.1s Best solution: spg=136, Wr=3.6380, R2=0.9986, Chi2=0.0244, score=0.0378, E=-4.2760, dE=0.0000, Return best result in spg=136. Best inferred-SG score observed: 0.0378