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Pm3Th_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPm3Th
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9989
Chi20.0109
Rwp/Wr3.2919
Statusaccepted
Valid Structures10
Candidates687
Total Time12m 55.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs481
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
419 1 19 603.4 0.1622 96 10 3.529 6.263 8.797 10.952 420 1 33 603.4 0.1622 96 10 3.529 6.263 8.797 10.952 421 1 33 603.4 0.1622 96 10 3.529 6.263 10.952 8.797 422 1 33 603.4 0.1622 96 10 3.529 8.797 6.263 10.952 423 1 33 603.4 0.1622 96 10 3.529 8.797 10.952 6.263 424 1 33 603.4 0.1622 96 10 3.529 10.952 6.263 8.797 425 1 33 603.4 0.1622 96 10 3.529 10.952 8.797 6.263 426 1 58 823.4 0.0851 101 12 3.553 10.231 14.583 5.519 427 1 58 823.4 0.0851 101 12 3.553 14.583 10.231 5.519 428 3 62 600.1 0.0469 155 18 3.577 10.740 10.952 5.102 429 1 59 823.4 0.0851 103 12 3.588 14.583 5.519 10.231 430 1 194 1316.0 0.0137 121 29 3.595 7.785 25.071 431 3 38 526.4 0.0329 170 26 3.631 5.747 15.425 5.938 432 2 51 603.4 0.1622 102 10 3.638 6.263 10.952 8.797 433 1 194 1127.3 0.0495 60 25 3.647 18.361 3.861 434 1 131 1020.3 0.0288 99 26 3.660 19.001 2.826 435 1 31 603.4 0.1622 104 10 3.674 10.952 6.263 8.797 436 1 31 603.4 0.1622 104 10 3.674 10.952 8.797 6.263 437 2 51 603.4 0.1622 106 10 3.709 10.952 6.263 8.797 438 1 59 823.4 0.0851 112 12 3.741 5.519 14.583 10.231 439 1 164 915.9 0.0729 72 20 3.778 18.399 3.124 440 1 31 603.4 0.1622 112 10 3.812 8.797 6.263 10.952 441 1 31 603.4 0.1622 112 10 3.812 8.797 10.952 6.263 442 3 62 526.4 0.0329 190 26 3.839 15.425 5.938 5.747 443 3 62 526.4 0.0329 190 26 3.839 5.747 5.938 15.425 444 2 51 603.4 0.1622 114 10 3.846 6.263 8.797 10.952 445 1 59 823.4 0.0851 119 12 3.856 10.231 5.519 14.583 446 2 51 603.4 0.1622 116 10 3.880 8.797 6.263 10.952 447 1 59 823.4 0.0851 124 12 3.936 5.519 10.231 14.583 448 1 31 603.4 0.1622 120 10 3.946 6.263 8.797 10.952 449 1 31 603.4 0.1622 120 10 3.946 6.263 10.952 8.797 450 1 26 603.4 0.1622 120 10 3.946 8.797 10.952 6.263 451 1 114 1070.8 0.0334 156 16 3.962 18.434 3.151 452 1 86 1037.6 0.0304 124 23 3.975 7.742 17.311 453 1 127 1380.9 0.0167 180 20 4.069 20.609 3.251 454 1 131 1037.6 0.0709 69 22 4.074 7.742 17.311 455 1 26 603.4 0.1622 132 10 4.139 6.263 8.797 10.952 456 1 26 603.4 0.1622 132 10 4.139 6.263 10.952 8.797 457 1 163 1127.3 0.0495 81 25 4.238 18.361 3.861 458 3 62 476.1 0.0559 307 14 4.277 2.983 5.149 31.005 459 3 62 603.4 0.1622 146 10 4.353 6.263 10.952 8.797 460 3 62 603.4 0.1622 146 10 4.353 8.797 10.952 6.263 461 1 86 1070.8 0.0312 156 21 4.383 18.434 3.151 462 3 38 563.0 0.0239 391 20 4.419 4.608 6.230 19.609 463 3 38 603.4 0.1622 154 10 4.470 10.952 8.797 6.263 464 1 164 988.5 0.0308 129 30 4.526 7.869 18.434 465 3 62 603.4 0.1622 160 10 4.557 6.263 8.797 10.952 466 3 62 603.4 0.1622 160 10 4.557 10.952 8.797 6.263 467 3 38 603.4 0.1622 164 10 4.613 8.797 10.952 6.263 468 1 114 1020.3 0.0288 160 26 4.653 19.001 2.826 469 3 62 603.4 0.1622 174 10 4.752 8.797 6.263 10.952 470 3 62 603.4 0.1622 174 10 4.752 10.952 6.263 8.797 471 3 38 603.4 0.1622 182 10 4.860 10.952 6.263 8.797 472 3 38 526.4 0.0329 310 26 4.903 5.747 5.938 15.425 473 3 38 603.4 0.1622 202 10 5.120 6.263 10.952 8.797 474 1 114 1037.6 0.0709 124 21 5.342 7.742 17.311 475 3 38 603.4 0.1622 220 10 5.343 8.797 6.263 10.952 476 3 38 603.4 0.1622 230 10 5.463 6.263 8.797 10.952 477 1 149 1127.3 0.0495 165 25 6.049 18.361 3.861 478 1 194 1406.1 0.0586 103 29 6.133 9.217 19.113 479 1 164 896.7 0.0724 168 24 6.215 6.321 25.911 480 1 164 901.6 0.1470 84 30 6.513 10.511 9.422 481 1 113 1409.4 0.0627 186 20 7.092 9.431 15.846 [Pair 1/481] vol=271.8 ų, spg=139, dims= 5.161 10.202: 2 WP choices. WP #1: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['4e', '2a'], ['2b']] ID 1-3: * 8 3 139 I4/mmm 8.15 4e 2a 2b , vol=271.8 ų 0.312, -3.762, 0.031, 0.051 ID 2-4: * 8 3 139 I4/mmm 8.15 4e 2a 2b , vol=271.8 ų 0.312, -3.761, 0.031, 0.099 ID 3-9: * 8 3 139 I4/mmm 8.15 4e 2a 2b , vol=271.8 ų 0.312, -3.761, 0.031, 0.099 ID 4-10: * 8 3 139 I4/mmm 8.15 4e 2a 2b , vol=271.8 ų 0.312, -3.762, 0.031, 0.051 WP #2: spg=139, count=434, dof=0, n_wps=3, wyckoff=[['4d', '2b'], ['2a']] ID 5-1: * 8 2 139 I4/mmm 8.15 4d 2b 2a , vol=271.8 ų 0.989, -5.328, 0.001, 0.000 3.292, 0.999, 0.011, 0.2, 10.7s [best-energy-ok] Metrics: Wr=3.2919, R2=0.9989, Chi2=0.0109, score=0.1794, accepted=True, E=-5.3284, dE=0.0000 Final refinement results: Wr=3.2919, R2=0.9989, Chi2=0.0109 Best structure saved to 0510/cifs/Match_Pm3Th_139.cif Accepted solution: spg=139, Wr=3.2919, R2=0.9989, Chi2=0.0109, score=0.1794, E=-5.3284, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 5 structures have been explored [Pair 2/481] vol=271.8 ų, spg=131, dims= 5.161 10.202: 1 WP choices. WP #1: spg=131, count=1, dof=1, n_wps=3, wyckoff=[['4l', '2f'], ['2d']] ID 6-1: * 8 3 131 P42/mmc 8.15 4l 2f 2d , vol=271.8 ų 0.847, -2.450, 0.011, 0.086 24.152, 0.941, 0.587, -8.4, 18.2s ID 7-3: * 8 3 131 P42/mmc 8.15 4l 2f 2d , vol=271.8 ų 0.612, -3.966, 0.063, 0.083 ID 8-4: * 8 3 131 P42/mmc 8.15 4l 2f 2d , vol=271.8 ų 0.612, -3.966, 0.063, 0.083 ID 9-5: * 8 3 131 P42/mmc 8.15 4l 2f 2d , vol=271.8 ų 0.847, -2.450, 0.011, 0.086 24.152, 0.941, 0.587, -8.4, 15.5s [Pair 3/481] vol=203.9 ų, spg=71, dims= 10.947 5.102 3.651: 2 WP choices. WP #1: spg=71, count=1, dof=1, n_wps=3, wyckoff=[['4i', '2b'], ['2d']] ID 10-1: * 8 4 71 Immm 10.86 4i 2b 2d , vol=203.9 ų 0.159, 0.885, 0.229, 0.392 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: 11m 10.7s 2) Structure inference: 1m 44.6s Total: 12m 55.2s Best solution: spg=139, Wr=3.2919, R2=0.9989, Chi2=0.0109, score=0.1794, E=-5.3284, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: 0.1794