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Cs2F6PdRb_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCs2F6PdRb
Crystal Systemtetragonal
Input SG139
Solved SG87
R20.9984
Chi20.0183
Rwp/Wr4.0022
Statusaccepted
Valid Structures10
Candidates1250
Total Time13m 07.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs587
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
527 2 59 766.4 0.0451 400 19 2.565 6.782 28.072 4.025 528 4 74 766.4 0.0469 432 17 2.568 6.782 4.025 28.072 529 4 74 766.4 0.0469 432 17 2.568 4.025 6.782 28.072 530 1 58 952.3 0.0683 224 20 2.588 6.782 28.072 5.002 531 1 58 952.3 0.0683 224 20 2.588 28.072 6.782 5.002 532 4 65 842.9 0.0569 264 23 2.628 6.614 9.852 12.934 533 2 59 766.4 0.0451 420 19 2.628 4.025 28.072 6.782 534 2 105 853.6 0.0374 292 30 2.671 12.227 5.710 535 2 59 779.5 0.0686 292 20 2.679 12.908 7.576 7.972 536 2 59 779.5 0.0686 292 20 2.679 12.908 7.972 7.576 537 2 59 779.5 0.0686 302 20 2.724 7.576 12.908 7.972 538 2 59 779.5 0.0686 302 20 2.724 7.972 12.908 7.576 539 2 26 468.2 0.0958 520 15 2.764 2.459 6.782 28.072 540 2 59 830.8 0.0857 306 16 2.783 19.792 10.983 3.822 541 4 74 830.8 0.0857 318 16 2.837 3.822 10.983 19.792 542 4 74 830.8 0.0857 318 16 2.837 10.983 3.822 19.792 543 2 59 830.8 0.0857 324 16 2.864 10.983 19.792 3.822 544 2 59 779.5 0.0686 342 20 2.899 7.972 7.576 12.908 545 2 59 779.5 0.0686 342 20 2.899 7.576 7.972 12.908 546 6 63 842.9 0.0582 387 19 2.929 9.852 6.614 12.934 547 6 62 936.4 0.0081 1538 22 2.995 4.918 6.782 28.072 548 6 63 861.9 0.0236 658 24 3.013 6.613 19.705 6.614 549 2 59 842.9 0.0569 348 23 3.017 9.852 6.614 12.934 550 2 59 830.8 0.0857 362 16 3.027 19.792 3.822 10.983 551 2 59 842.9 0.0569 354 23 3.043 6.614 9.852 12.934 552 6 62 936.4 0.0081 1608 22 3.063 28.072 4.918 6.782 553 2 35 842.9 0.0569 360 23 3.068 9.852 6.614 12.934 554 6 62 787.8 0.0204 1076 19 3.105 18.170 10.983 3.948 555 2 59 766.4 0.0451 592 19 3.120 6.782 4.025 28.072 556 2 59 766.4 0.0451 596 19 3.130 4.025 6.782 28.072 557 2 35 842.9 0.0569 378 23 3.144 6.614 9.852 12.934 558 6 63 842.9 0.0596 438 19 3.147 6.614 9.852 12.934 559 2 59 830.8 0.0857 394 16 3.158 3.822 19.792 10.983 560 1 81 885.0 0.0686 252 30 3.222 7.766 14.673 561 8 38 523.6 0.0824 525 21 3.242 8.251 9.357 6.782 562 2 26 522.7 0.0748 520 25 3.372 2.745 6.782 28.072 563 2 59 952.3 0.0683 382 20 3.379 28.072 5.002 6.782 564 2 59 830.8 0.0857 452 16 3.383 10.983 3.822 19.792 565 2 59 830.8 0.0857 466 16 3.435 3.822 10.983 19.792 566 6 62 787.8 0.0204 1321 19 3.441 10.983 3.948 18.170 567 4 137 885.0 0.0686 294 30 3.480 7.766 14.673 568 2 59 952.3 0.0683 428 20 3.577 5.002 28.072 6.782 569 4 74 952.3 0.0683 436 20 3.610 6.782 5.002 28.072 570 4 74 952.3 0.0683 436 20 3.610 5.002 6.782 28.072 571 8 38 523.6 0.0824 669 21 3.660 8.251 6.782 9.357 572 6 62 770.3 0.0168 1643 21 3.681 29.457 3.948 6.624 573 8 38 524.4 0.0631 1219 16 3.905 6.614 4.024 19.705 574 2 105 885.0 0.0686 392 30 4.018 7.766 14.673 575 6 62 861.9 0.0236 1216 24 4.095 19.705 6.614 6.613 576 6 62 861.9 0.0236 1216 24 4.095 6.614 6.613 19.705 577 6 62 779.5 0.0686 776 20 4.367 7.576 12.908 7.972 578 6 62 779.5 0.0686 776 20 4.367 7.972 12.908 7.576 579 6 62 890.4 0.0252 1608 21 4.607 6.782 4.677 28.072 580 6 62 766.4 0.0264 1538 26 4.714 4.025 6.782 28.072 581 6 62 766.4 0.0260 1608 26 4.793 6.782 4.025 28.072 582 6 62 779.5 0.0686 951 20 4.835 12.908 7.576 7.972 583 6 62 779.5 0.0686 951 20 4.835 12.908 7.972 7.576 584 6 62 952.3 0.0683 814 20 4.933 5.002 28.072 6.782 585 6 62 830.8 0.0857 1122 16 5.330 3.822 10.983 19.792 586 6 62 830.8 0.0857 1367 16 5.883 10.983 3.822 19.792 587 6 62 952.3 0.0683 1619 20 6.957 6.782 5.002 28.072 [Pair 1/587] vol=430.3 ų, spg=119, dims= 6.614 9.836: 1 WP choices. WP #1: spg=119, count=1, dof=2, n_wps=6, wyckoff=[['2b', '2a'], ['8g', '4e'], ['2d'], ['2c']] ID 1-4: * 20 4 119 I-4m2 4.41 2b 2a 8g 4e 2d 2c , vol=430.3 ų 0.985, -3.172, 0.023, 0.061 7.284, 0.995, 0.061, -1.4, 9.2s [best-energy-ok] ID 2-5: * 20 4 119 I-4m2 4.41 2b 2a 8g 4e 2d 2c , vol=430.3 ų 0.985, -3.172, 0.023, 0.073 7.072, 0.995, 0.057, -1.3, 3.4s [best-energy-ok] ID 3-8: * 20 4 119 I-4m2 4.41 2b 2a 8g 4e 2d 2c , vol=430.3 ų 0.985, -3.172, 0.023, 0.085 7.386, 0.994, 0.062, -1.5, 3.1s ID 4-11: * 20 4 119 I-4m2 4.41 2b 2a 8g 4e 2d 2c , vol=430.3 ų 0.985, -3.172, 0.023, 0.061 7.284, 0.995, 0.061, -1.4, 3.6s ID 5-13: * 20 4 119 I-4m2 4.41 2b 2a 8g 4e 2d 2c , vol=430.3 ų 0.985, -3.172, 0.023, 0.070 7.284, 0.995, 0.061, -1.4, 3.5s ID 6-14: * 20 4 119 I-4m2 4.41 2b 2a 8g 4e 2d 2c , vol=430.3 ų 0.985, -3.172, 0.023, 0.094 7.284, 0.995, 0.061, -1.4, 3.5s ID 7-16: * 20 4 119 I-4m2 4.41 2b 2a 8g 4e 2d 2c , vol=430.3 ų 0.985, -3.168, 0.025, 0.291 7.284, 0.995, 0.061, -1.4, 3.6s Metrics: Wr=7.0724, R2=0.9949, Chi2=0.0571, score=-1.3481, accepted=True, E=-3.1722, dE=0.0001 Final refinement results: Wr=7.0724, R2=0.9949, Chi2=0.0571 Best structure saved to 0510/cifs/Match_Cs2F6PdRb_119.cif Accepted solution: spg=119, Wr=7.0724, R2=0.9949, Chi2=0.0571, score=-1.3481, E=-3.1722, dE=0.0001, Good fit found for spg=119, but skipping early stop because only 7 structures have been explored [Pair 2/587] vol=430.3 ų, spg=87, dims= 6.614 9.836: 1 WP choices. WP #1: spg=87, count=1, dof=3, n_wps=5, wyckoff=[['4d'], ['8h', '4e'], ['2b'], ['2a']] ID 8-3: * 20 5 87 I4/m 4.41 4d 8h 4e 2b 2a , vol=430.3 ų 0.988, -4.155, 0.001, 0.107 4.002, 0.998, 0.018, -0.1, 2.4s [best-energy-ok] ID 9-4: * 20 5 87 I4/m 4.41 4d 8h 4e 2b 2a , vol=430.3 ų 0.988, -4.155, 0.000, 0.048 4.002, 0.998, 0.018, -0.1, 2.6s ID 10-5: * 20 5 87 I4/m 4.41 4d 8h 4e 2b 2a , vol=430.3 ų 0.987, -4.157, 0.001, 0.036 4.241, 0.998, 0.021, -0.2, 2.7s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=4.0022, R2=0.9984, Chi2=0.0183, score=-0.1070, accepted=True, E=-4.1551, dE=0.0022 Early stop: excellent solution found. Final refinement results: Wr=4.0022, R2=0.9984, Chi2=0.0183 Best structure saved to 0510/cifs/Match_Cs2F6PdRb_87.cif Accepted solution: spg=87, Wr=4.0022, R2=0.9984, Chi2=0.0183, score=-0.1070, E=-4.1551, dE=0.0022, Good fit found early: spg=87, R2=0.9984, Chi2=0.0183, dE_global=0.0022. Stopping search after pair 2/587 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 14.8s 2) Structure inference: 1m 53.0s Total: 13m 07.8s Best solution: spg=87, Wr=4.0022, R2=0.9984, Chi2=0.0183, score=-0.1070, E=-4.1551, dE=0.0022, Return best result in spg=87. Best inferred-SG score observed: -0.1070