Back to search page
Cs2F6KPd_225
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaCs2F6KPd
Crystal Systemcubic
Input SG225
Solved SG225
R20.9985
Chi20.0145
Rwp/Wr3.8102
Statusaccepted
Valid Structures10
Candidates1358
Total Time14m 37.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs635
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
599 2 59 819.5 0.0458 316 7 2.158 8.797 9.982 9.332 600 2 59 819.5 0.0458 316 7 2.158 8.797 9.332 9.982 601 6 62 877.1 0.0023 1251 20 2.162 8.351 5.625 18.672 602 2 35 819.5 0.0458 320 7 2.172 8.797 9.982 9.332 603 2 35 819.5 0.0458 320 7 2.172 8.797 9.332 9.982 604 1 74 1466.9 0.0106 201 23 2.224 6.600 21.501 10.337 605 1 74 1466.9 0.0106 201 23 2.224 21.501 6.600 10.337 606 2 59 787.0 0.0109 344 25 2.236 12.200 5.625 11.469 607 4 65 1466.9 0.0060 872 8 2.256 21.501 6.600 10.337 608 2 59 787.0 0.0109 354 25 2.269 11.469 5.625 12.200 609 2 59 787.0 0.0109 358 25 2.281 5.625 12.200 11.469 610 2 59 787.0 0.0109 366 25 2.307 5.625 11.469 12.200 611 2 26 355.2 0.0737 340 13 2.358 2.879 13.157 9.377 612 8 38 355.2 0.0737 342 13 2.365 9.377 13.157 2.879 613 4 65 1466.9 0.0060 962 8 2.369 6.600 21.501 10.337 614 4 65 1466.9 0.0060 976 8 2.386 21.501 10.337 6.600 615 6 62 861.2 0.0139 903 8 2.463 9.332 11.432 8.073 616 6 62 861.2 0.0139 903 8 2.463 8.073 11.432 9.332 617 4 65 1466.9 0.0060 1042 8 2.466 10.337 21.501 6.600 618 6 62 861.2 0.0139 973 8 2.557 11.432 9.332 8.073 619 6 62 861.2 0.0139 973 8 2.557 8.073 9.332 11.432 620 6 62 861.2 0.0139 1008 8 2.602 9.332 8.073 11.432 621 6 62 861.2 0.0139 1008 8 2.602 11.432 8.073 9.332 622 1 74 1466.9 0.0106 300 22 2.660 6.600 10.337 21.501 623 1 74 1466.9 0.0106 300 22 2.660 10.337 6.600 21.501 624 1 81 812.3 0.0219 252 30 2.811 7.616 14.004 625 2 26 355.2 0.0641 340 29 3.264 2.879 9.377 13.157 626 2 194 1473.7 0.0188 272 28 3.579 8.344 24.444 627 6 62 819.5 0.0458 881 7 3.603 9.332 9.982 8.797 628 6 62 819.5 0.0458 881 7 3.603 8.797 9.982 9.332 629 6 62 819.5 0.0458 881 7 3.603 9.982 9.332 8.797 630 6 62 819.5 0.0458 881 7 3.603 8.797 9.332 9.982 631 6 62 787.0 0.0109 903 25 3.623 12.200 11.469 5.625 632 6 62 819.5 0.0458 916 7 3.674 9.982 8.797 9.332 633 6 62 819.5 0.0458 916 7 3.674 9.332 8.797 9.982 634 8 38 355.2 0.0737 870 13 3.772 9.377 2.879 13.157 635 6 62 787.0 0.0109 1113 25 4.023 11.469 5.625 12.200 [Pair 1/635] vol=203.0 ų, spg=47, dims= 6.595 9.329 3.300: 2 WP choices. WP #1: spg=47, count=1, dof=3, n_wps=7, wyckoff=[['2t'], ['2s', '2r', '1h', '1f'], ['1c'], ['1a']] WP #2: spg=47, count=1, dof=2, n_wps=8, wyckoff=[['2r'], ['2s', '1h', '1f', '1c', '1a'], ['1b'], ['1d']] [Pair 2/635] vol=203.0 ų, spg=47, dims= 9.329 6.595 3.300: 2 WP choices. WP #1: spg=47, count=1, dof=3, n_wps=7, wyckoff=[['2t'], ['2s', '2r', '1h', '1f'], ['1c'], ['1a']] WP #2: spg=47, count=1, dof=2, n_wps=8, wyckoff=[['2r'], ['2s', '1h', '1f', '1c', '1a'], ['1b'], ['1d']] [Pair 3/635] vol=135.3 ų, spg=47, dims= 6.594 9.332 2.199: 2 WP choices. WP #1: spg=47, count=1, dof=3, n_wps=7, wyckoff=[['2t'], ['2s', '2r', '1h', '1f'], ['1c'], ['1a']] WP #2: spg=47, count=1, dof=2, n_wps=8, wyckoff=[['2r'], ['2s', '1h', '1f', '1c', '1a'], ['1b'], ['1d']] [Pair 4/635] vol=135.3 ų, spg=47, dims= 9.332 6.594 2.199: 2 WP choices. WP #1: spg=47, count=1, dof=3, n_wps=7, wyckoff=[['2t'], ['2s', '2r', '1h', '1f'], ['1c'], ['1a']] WP #2: spg=47, count=1, dof=2, n_wps=8, wyckoff=[['2r'], ['2s', '1h', '1f', '1c', '1a'], ['1b'], ['1d']] [Pair 5/635] vol=203.0 ų, spg=47, dims= 3.300 9.329 6.595: 2 WP choices. WP #1: spg=47, count=1, dof=3, n_wps=7, wyckoff=[['2t'], ['2s', '2r', '1h', '1f'], ['1c'], ['1a']] WP #2: spg=47, count=1, dof=2, n_wps=8, wyckoff=[['2r'], ['2s', '1h', '1f', '1c', '1a'], ['1b'], ['1d']] [Pair 6/635] vol=203.0 ų, spg=47, dims= 9.329 3.300 6.595: 2 WP choices. WP #1: spg=47, count=1, dof=3, n_wps=7, wyckoff=[['2t'], ['2s', '2r', '1h', '1f'], ['1c'], ['1a']] WP #2: spg=47, count=1, dof=2, n_wps=8, wyckoff=[['2r'], ['2s', '1h', '1f', '1c', '1a'], ['1b'], ['1d']] [Pair 7/635] vol=405.9 ų, spg=119, dims= 6.597 9.327: 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 4.30 2b 2a 8g 4e 2d 2c , vol=405.9 ų 0.968, -3.143, 0.045, 0.099 15.286, 0.976, 0.234, -4.7, 9.5s [best-energy-ok] ID 2-5: * 20 4 119 I-4m2 4.30 2b 2a 8g 4e 2d 2c , vol=405.9 ų 0.968, -3.143, 0.045, 0.090 19.632, 0.961, 0.386, -6.5, 2.2s ID 3-8: * 20 4 119 I-4m2 4.30 2b 2a 8g 4e 2d 2c , vol=405.9 ų 0.968, -3.143, 0.045, 0.012 96.788, 0.045, 9.383, -40.5, 2.0s ID 4-11: * 20 4 119 I-4m2 4.30 2b 2a 8g 4e 2d 2c , vol=405.9 ų 0.968, -3.143, 0.045, 0.099 15.286, 0.976, 0.234, -4.7, 2.6s ID 5-13: * 20 4 119 I-4m2 4.30 2b 2a 8g 4e 2d 2c , vol=405.9 ų 0.968, -3.143, 0.045, 0.014 15.125, 0.977, 0.229, -4.6, 2.1s [best-energy-ok] ID 6-14: * 20 4 119 I-4m2 4.30 2b 2a 8g 4e 2d 2c , vol=405.9 ų 0.946, -0.092, 0.004, 0.034 16.975, 0.971, 0.289, -5.4, 16.5s ID 7-16: * 20 4 119 I-4m2 4.30 2b 2a 8g 4e 2d 2c , vol=405.9 ų 0.968, -3.139, 0.046, 0.289 14.999, 0.977, 0.225, -4.6, 2.9s [best-energy-ok] Metrics: Wr=14.9994, R2=0.9771, Chi2=0.2253, score=-4.5792, accepted=False, E=-3.1394, dE=0.0033 Final refinement results: Wr=14.9994, R2=0.9771, Chi2=0.2253 Best structure saved to 0510/cifs/Match_Cs2F6KPd_119.cif [Pair 8/635] vol=811.6 ų, spg=225, dims= 9.328: 2 WP choices. WP #1: spg=225, count=18, dof=1, n_wps=4, wyckoff=[['8c'], ['24e'], ['4b'], ['4a']] ID 8-3: * 40 2 225 Fm-3m 4.30 8c 24e 4b 4a , vol=811.6 ų 0.985, -4.189, 0.001, 0.030 3.810, 0.999, 0.015, -0.0, 1.8s [best-energy-ok] ID 9-4: * 40 2 225 Fm-3m 4.30 8c 24e 4b 4a , vol=811.6 ų 0.985, -4.189, 0.001, 0.030 3.810, 0.999, 0.015, -0.0, 2.0s Metrics: Wr=3.8102, R2=0.9985, Chi2=0.0145, score=-0.0292, accepted=True, E=-4.1886, dE=0.0000 Final refinement results: Wr=3.8102, R2=0.9985, Chi2=0.0145 Best structure saved to 0510/cifs/Match_Cs2F6KPd_225.cif Accepted solution: spg=225, Wr=3.8102, R2=0.9985, Chi2=0.0145, score=-0.0292, E=-4.1886, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 9 structures have been explored WP #2: spg=225, count=92, dof=0, n_wps=4, wyckoff=[['8c'], ['24d'], ['4b'], ['4a']] ID 10-1: * 40 1 225 Fm-3m 4.30 8c 24d 4b 4a , vol=811.6 ų 0.968, -3.142, 0.045, 0.000 15.967, 0.974, 0.255, -5.0, 1.7s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=225, Wr=3.8102, R2=0.9985, Chi2=0.0145, score=-0.0292, E=-4.1886, dE=0.0000, Good fit found early: spg=225, R2=0.9985, Chi2=0.0145, dE_global=0.0000. Stopping search after pair 8/635 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 36.8s 2) Structure inference: 3m 01.1s Total: 14m 37.9s Best solution: spg=225, Wr=3.8102, R2=0.9985, Chi2=0.0145, score=-0.0292, E=-4.1886, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: -0.0292