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P2SU3_164
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaP2SU3
Crystal Systemtrigonal
Input SG164
Solved SG164
R20.9991
Chi20.0141
Rwp/Wr3.0275
Statusaccepted
Valid Structures22
Candidates1508
Total Time11m 38.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs663
Refined Structures14
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
630 2 38 1100.9 0.0415 660 9 14.748 16.400 4.036 16.633 631 7 64 1100.9 0.0415 668 9 14.837 16.400 4.036 16.633 632 3 62 1100.9 0.0415 680 9 14.969 4.036 16.400 16.633 633 3 62 1100.9 0.0415 680 9 14.969 16.633 16.400 4.036 634 4 38 970.3 0.0240 1000 11 15.001 18.178 3.922 13.611 635 2 38 1243.2 0.0321 540 13 15.142 19.147 6.791 9.561 636 4 38 970.3 0.0240 1070 11 15.517 3.922 13.611 18.178 637 2 38 1016.2 0.0647 510 10 15.603 4.198 15.462 15.657 638 3 62 1243.2 0.0321 580 13 15.692 9.561 19.147 6.791 639 3 62 1243.2 0.0321 580 13 15.692 6.791 19.147 9.561 640 7 64 1100.9 0.0415 764 9 15.867 16.633 16.400 4.036 641 4 38 970.3 0.0240 1130 11 15.946 13.611 3.922 18.178 642 7 64 1243.2 0.0321 602 13 15.987 19.147 6.791 9.561 643 2 38 1243.2 0.0321 610 13 16.093 6.791 9.561 19.147 644 7 64 1243.2 0.0321 626 13 16.303 19.147 9.561 6.791 645 2 38 1243.2 0.0321 640 13 16.484 9.561 6.791 19.147 646 3 62 1100.9 0.0415 872 9 16.951 16.400 4.036 16.633 647 2 38 1016.2 0.0647 620 10 17.203 15.462 4.198 15.657 648 7 64 1100.9 0.0415 908 9 17.298 4.036 16.400 16.633 649 7 64 1016.2 0.0647 634 10 17.396 15.462 4.198 15.657 650 7 64 1243.2 0.0321 722 13 17.508 9.561 6.791 19.147 651 3 62 1016.2 0.0647 644 10 17.533 4.198 15.462 15.657 652 3 62 1016.2 0.0647 644 10 17.533 15.462 15.657 4.198 653 3 62 1243.2 0.0321 740 13 17.725 19.147 9.561 6.791 654 3 62 1243.2 0.0321 740 13 17.725 6.791 9.561 19.147 655 7 64 1243.2 0.0321 782 13 18.221 6.791 9.561 19.147 656 3 62 1243.2 0.0321 788 13 18.291 9.561 6.791 19.147 657 3 62 1243.2 0.0321 788 13 18.291 19.147 6.791 9.561 658 7 64 1016.2 0.0647 722 10 18.564 15.462 15.657 4.198 659 7 64 1243.2 0.0321 826 13 18.727 9.561 19.147 6.791 660 7 64 1243.2 0.0321 862 13 19.131 6.791 19.147 9.561 661 3 62 1016.2 0.0647 820 10 19.784 15.462 4.198 15.657 662 7 64 1016.2 0.0647 854 10 20.190 4.198 15.462 15.657 663 1 159 969.5 0.0987 246 30 21.032 7.030 22.650 [Pair 1/663] vol=127.3 ų, spg=191, dims= 3.922 9.557: 2 WP choices. WP #1: spg=191, count=4, dof=0, n_wps=3, wyckoff=[['2d'], ['1a'], ['3f']] ID 1-1: * 6 2 191 P6/mmm 10.54 2d 1a 3f , vol=127.3 ų 0.430, -1.932, 0.162, 0.000 WP #2: spg=191, count=22, dof=0, n_wps=3, wyckoff=[['2d'], ['1b'], ['3f']] [Pair 2/663] vol=254.6 ų, spg=191, dims= 3.922 19.114: 1 WP choices. WP #1: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['3g', '1b'], ['2c'], ['6l']] [Pair 3/663] vol=254.6 ų, spg=193, dims= 3.922 19.114: 2 WP choices. WP #1: spg=193, count=1, dof=1, n_wps=3, wyckoff=[['4d'], ['2b'], ['6g']] ID 2-1: * 12 3 193 P63/mcm 10.54 4d 2b 6g , vol=254.6 ų 0.310, -6.160, 0.206, 0.000 ID 3-3: * 12 3 193 P63/mcm 10.54 4d 2b 6g , vol=254.6 ų 0.310, -6.160, 0.206, 0.000 WP #2: spg=193, count=1, dof=1, n_wps=3, wyckoff=[['4d'], ['2a'], ['6g']] [Pair 4/663] vol=509.2 ų, spg=69, dims= 6.792 19.114 3.922: 1 WP choices. WP #1: spg=69, count=1, dof=2, n_wps=4, wyckoff=[['8i'], ['4b'], ['8i', '4a']] [Pair 5/663] vol=509.2 ų, spg=69, dims= 19.114 6.792 3.922: 1 WP choices. WP #1: spg=69, count=1, dof=2, n_wps=4, wyckoff=[['8i'], ['4b'], ['8i', '4a']] [Pair 6/663] vol=84.5 ų, spg=25, dims= 3.922 5.525 3.901: 3 WP choices. WP #1: spg=25, count=1, dof=6, n_wps=6, wyckoff=[['1d', '1c'], ['1c'], ['1d', '1d', '1c']] WP #2: spg=25, count=2, dof=6, n_wps=6, wyckoff=[['1d', '1a'], ['1a'], ['1c', '1b', '1b']] WP #3: spg=25, count=2, dof=6, n_wps=6, wyckoff=[['1c', '1a'], ['1b'], ['1d', '1d', '1b']] [Pair 7/663] vol=127.3 ų, spg=183, dims= 3.922 9.557: 1 WP choices. WP #1: spg=183, count=1, dof=3, n_wps=3, wyckoff=[['2b'], ['1a'], ['3c']] ID 4-1: * 6 5 183 P6mm 10.54 2b 1a 3c , vol=127.3 ų 0.430, -1.932, 0.162, 0.073 ID 5-5: * 6 5 183 P6mm 10.54 2b 1a 3c , vol=127.3 ų 0.430, -1.932, 0.161, 0.103 ID 6-9: * 6 5 183 P6mm 10.54 2b 1a 3c , vol=127.3 ų 0.430, -1.932, 0.161, 0.103 ID 7-16: * 6 5 183 P6mm 10.54 2b 1a 3c , vol=127.3 ų 0.430, -1.932, 0.162, 0.080 [Pair 8/663] vol=127.3 ų, spg=164, dims= 3.922 9.557: 2 WP choices. WP #1: spg=164, count=9, dof=2, n_wps=4, wyckoff=[['2d'], ['1b'], ['2d', '1a']] ID 8-1: * 6 4 164 P-3m1 10.54 2d 1b 2d 1a , vol=127.3 ų 0.843, -7.576, 0.026, 0.099 51.181, 0.733, 4.034, -20.2, 11.5s [best-energy-ok] ID 9-2: * 6 4 164 P-3m1 10.54 2d 1b 2d 1a , vol=127.3 ų 0.991, -9.240, 0.001, 0.078 3.032, 0.999, 0.014, 0.3, 3.4s [best-energy-ok] ID 10-3: * 6 4 164 P-3m1 10.54 2d 1b 2d 1a , vol=127.3 ų 0.991, -9.240, 0.001, 0.086 3.028, 0.999, 0.014, 0.3, 3.3s [best-energy-ok] ID 11-5: * 6 4 164 P-3m1 10.54 2d 1b 2d 1a , vol=127.3 ų 0.843, -7.576, 0.026, 0.100 51.184, 0.733, 4.035, -20.2, 2.8s ID 12-6: * 6 4 164 P-3m1 10.54 2d 1b 2d 1a , vol=127.3 ų 0.991, -9.240, 0.001, 0.099 3.031, 0.999, 0.014, 0.3, 3.6s ID 13-7: * 6 4 164 P-3m1 10.54 2d 1b 2d 1a , vol=127.3 ų 0.875, -7.897, 0.043, 0.317 19.131, 0.963, 0.564, -6.3, 3.8s ID 14-8: * 6 4 164 P-3m1 10.54 2d 1b 2d 1a , vol=127.3 ų 0.991, -9.240, 0.001, 0.072 3.029, 0.999, 0.014, 0.3, 3.1s ID 15-9: * 6 4 164 P-3m1 10.54 2d 1b 2d 1a , vol=127.3 ų 0.877, -7.610, 0.059, 0.020 21.249, 0.954, 0.695, -7.2, 5.0s ID 16-12: * 6 4 164 P-3m1 10.54 2d 1b 2d 1a , vol=127.3 ų 0.991, -9.240, 0.001, 0.214 3.030, 0.999, 0.014, 0.3, 3.1s ID 17-13: * 6 4 164 P-3m1 10.54 2d 1b 2d 1a , vol=127.3 ų 0.874, -7.900, 0.039, 0.062 24.235, 0.940, 0.905, -8.5, 3.2s ID 18-14: * 6 4 164 P-3m1 10.54 2d 1b 2d 1a , vol=127.3 ų 0.874, -7.900, 0.040, 0.045 19.805, 0.960, 0.604, -6.6, 3.2s ID 19-15: * 6 4 164 P-3m1 10.54 2d 1b 2d 1a , vol=127.3 ų 0.933, -8.124, 0.173, 0.080 16.817, 0.971, 0.436, -5.4, 44.6s ID 20-16: * 6 4 164 P-3m1 10.54 2d 1b 2d 1a , vol=127.3 ų 0.445, -6.559, 0.126, 0.154 ID 21-17: * 6 4 164 P-3m1 10.54 2d 1b 2d 1a , vol=127.3 ų 0.877, -7.610, 0.059, 0.020 21.249, 0.954, 0.695, -7.2, 7.4s ID 22-18: * 6 4 164 P-3m1 10.54 2d 1b 2d 1a , vol=127.3 ų 0.968, -7.346, 0.095, 0.160 3.027, 0.999, 0.014, 0.3, 3.6s Metrics: Wr=3.0275, R2=0.9991, Chi2=0.0141, score=0.2848, accepted=True, E=-9.2403, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.0275, R2=0.9991, Chi2=0.0141 Best structure saved to 0510/cifs/Match_P2SU3_164.cif Accepted solution: spg=164, Wr=3.0275, R2=0.9991, Chi2=0.0141, score=0.2848, E=-9.2403, dE=0.0001, Good fit found early: spg=164, R2=0.9991, Chi2=0.0141, dE_global=0.0001. Stopping search after pair 8/663 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 25.6s 2) Structure inference: 5m 12.8s Total: 11m 38.4s Best solution: spg=164, Wr=3.0275, R2=0.9991, Chi2=0.0141, score=0.2848, E=-9.2403, dE=0.0001, Return best result in spg=164. Best inferred-SG score observed: 0.2848