Back to search page
Au3Pm_194
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
FormulaAu3Pm
Crystal Systemhexagonal
Input SG194
Solved SG190
R20.9988
Chi20.012
Rwp/Wr3.3941
Statusaccepted
Valid Structures25
Candidates993
Total Time17m 09.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs714
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
684 1 38 680.6 0.1367 135 10 5.399 11.162 5.334 11.430 685 1 166 1242.6 0.0817 82 15 5.582 9.257 16.743 686 1 58 486.7 0.1561 91 21 5.590 11.162 11.282 3.865 687 3 62 315.5 0.1018 199 22 5.736 2.788 5.827 19.421 688 1 59 486.7 0.1561 97 21 5.772 11.162 3.865 11.282 689 1 62 1007.2 0.0891 204 7 5.802 13.217 20.842 3.657 690 1 62 1007.2 0.0891 204 7 5.802 3.657 20.842 13.217 691 1 36 1007.2 0.0891 208 7 5.858 20.842 13.217 3.657 692 1 36 1007.2 0.0891 208 7 5.858 20.842 3.657 13.217 693 1 38 680.6 0.1367 159 10 5.859 5.334 11.162 11.430 694 1 59 486.7 0.1561 105 21 6.005 3.865 11.162 11.282 695 1 114 683.3 0.0889 120 21 6.074 5.805 20.276 696 1 86 683.3 0.0744 120 25 6.149 5.805 20.276 697 1 36 1007.2 0.0891 236 7 6.240 13.217 3.657 20.842 698 1 36 1007.2 0.0891 236 7 6.240 13.217 20.842 3.657 699 1 62 1007.2 0.0891 246 7 6.371 3.657 13.217 20.842 700 1 62 1007.2 0.0891 246 7 6.371 20.842 13.217 3.657 701 1 194 679.0 0.1939 59 26 6.424 5.926 22.324 702 1 36 1007.2 0.0891 276 7 6.748 3.657 13.217 20.842 703 1 36 1007.2 0.0891 276 7 6.748 3.657 20.842 13.217 704 1 19 680.6 0.1367 216 10 6.829 11.162 5.334 11.430 705 1 33 680.6 0.1367 216 10 6.829 11.162 5.334 11.430 706 1 33 680.6 0.1367 216 10 6.829 11.162 11.430 5.334 707 1 33 680.6 0.1367 216 10 6.829 5.334 11.162 11.430 708 3 38 315.5 0.1016 386 16 6.863 2.788 5.827 19.421 709 2 62 680.6 0.1367 231 10 7.062 11.162 11.430 5.334 710 2 62 680.6 0.1367 231 10 7.062 5.334 11.162 11.430 711 1 62 1007.2 0.0891 306 7 7.106 13.217 3.657 20.842 712 1 62 1007.2 0.0891 306 7 7.106 20.842 3.657 13.217 713 2 62 680.6 0.1367 267 10 7.593 11.162 5.334 11.430 714 1 146 1242.6 0.0817 236 15 9.470 9.257 16.743 [Pair 1/714] vol=173.9 ų, spg=193, dims= 6.439 4.843: 1 WP choices. WP #1: spg=193, count=8, dof=1, n_wps=2, wyckoff=[['6g'], ['2b']] ID 1-1: * 8 3 193 P63/mcm 14.05 6g 2b , vol=173.9 ų 0.335, -3.147, 0.082, 0.000 ID 2-3: * 8 3 193 P63/mcm 14.05 6g 2b , vol=173.9 ų 0.240, -3.403, 0.053, 0.099 ID 3-6: * 8 3 193 P63/mcm 14.05 6g 2b , vol=173.9 ų 0.240, -3.403, 0.053, 0.099 [Pair 2/714] vol=173.9 ų, spg=182, dims= 6.439 4.843: 1 WP choices. WP #1: spg=182, count=1, dof=1, n_wps=2, wyckoff=[['6g'], ['2d']] ID 4-3: * 8 3 182 P6322 14.05 6g 2d , vol=173.9 ų 0.254, -3.788, 0.091, 0.086 ID 5-4: * 8 3 182 P6322 14.05 6g 2d , vol=173.9 ų 0.255, -3.788, 0.092, 0.022 ID 6-5: * 8 3 182 P6322 14.05 6g 2d , vol=173.9 ų 0.255, -3.788, 0.092, 0.022 ID 7-6: * 8 3 182 P6322 14.05 6g 2d , vol=173.9 ų 0.254, -3.788, 0.091, 0.086 [Pair 3/714] vol=87.0 ų, spg=47, dims= 5.581 4.843 3.219: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']] [Pair 4/714] vol=87.0 ų, spg=47, dims= 4.843 5.581 3.219: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']] [Pair 5/714] vol=87.0 ų, spg=47, dims= 5.581 3.219 4.843: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']] ID 8-3: * 4 4 47 Pmmm 14.05 2t 1c 1a , vol=87.0 ų 0.239, -3.107, 0.107, 0.079 ID 9-4: * 4 4 47 Pmmm 14.05 2t 1c 1a , vol=87.0 ų 0.239, -3.107, 0.107, 0.079 WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']] [Pair 6/714] vol=87.0 ų, spg=47, dims= 3.219 5.581 4.843: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']] ID 10-3: * 4 4 47 Pmmm 14.05 2t 1c 1a , vol=87.0 ų 0.239, -3.107, 0.107, 0.079 ID 11-4: * 4 4 47 Pmmm 14.05 2t 1c 1a , vol=87.0 ų 0.239, -3.107, 0.107, 0.079 WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']] ID 12-3: * 4 4 47 Pmmm 14.05 2r 1c 1a , vol=87.0 ų 0.215, -3.085, 0.137, 0.020 ID 13-4: * 4 4 47 Pmmm 14.05 2r 1c 1a , vol=87.0 ų 0.215, -3.085, 0.137, 0.020 [Pair 7/714] vol=173.9 ų, spg=162, dims= 6.439 4.843: 1 WP choices. WP #1: spg=162, count=4, dof=2, n_wps=2, wyckoff=[['6k'], ['2c']] ID 14-3: * 8 4 162 P-31m 14.05 6k 2c , vol=173.9 ų 0.218, -3.822, 0.087, 0.060 ID 15-4: * 8 4 162 P-31m 14.05 6k 2c , vol=173.9 ų 0.218, -3.822, 0.088, 0.067 ID 16-5: * 8 4 162 P-31m 14.05 6k 2c , vol=173.9 ų 0.218, -3.822, 0.087, 0.060 [Pair 8/714] vol=173.9 ų, spg=190, dims= 6.439 4.843: 1 WP choices. WP #1: spg=190, count=1, dof=2, n_wps=2, wyckoff=[['6h'], ['2d']] ID 17-2: * 8 4 190 P-62c 14.05 6h 2d , vol=173.9 ų 0.991, -4.300, 0.000, 0.072 3.428, 0.999, 0.012, 0.1, 10.7s [best-energy-ok] ID 18-4: * 8 4 190 P-62c 14.05 6h 2d , vol=173.9 ų 0.991, -4.300, 0.001, 0.131 3.394, 0.999, 0.012, 0.1, 2.0s [best-energy-ok] ID 19-5: * 8 4 190 P-62c 14.05 6h 2d , vol=173.9 ų 0.991, -4.301, 0.000, 0.014 3.401, 0.999, 0.012, 0.1, 1.8s ID 20-6: * 8 4 190 P-62c 14.05 6h 2d , vol=173.9 ų 0.991, -4.301, 0.000, 0.029 3.403, 0.999, 0.012, 0.1, 1.9s ID 21-7: * 8 4 190 P-62c 14.05 6h 2d , vol=173.9 ų 0.991, -4.300, 0.001, 0.131 3.394, 0.999, 0.012, 0.1, 2.4s [best-energy-ok] ID 22-9: * 8 4 190 P-62c 14.05 6h 2d , vol=173.9 ų 0.991, -4.297, 0.001, 0.224 3.646, 0.999, 0.014, 0.0, 2.4s ID 23-10: * 8 4 190 P-62c 14.05 6h 2d , vol=173.9 ų 0.991, -4.300, 0.001, 0.131 3.541, 0.999, 0.013, 0.1, 2.2s ID 24-11: * 8 4 190 P-62c 14.05 6h 2d , vol=173.9 ų 0.991, -4.300, 0.001, 0.131 3.540, 0.999, 0.013, 0.1, 2.3s ID 25-12: * 8 4 190 P-62c 14.05 6h 2d , vol=173.9 ų 0.991, -4.301, 0.000, 0.029 3.400, 0.999, 0.012, 0.1, 3.1s Metrics: Wr=3.3941, R2=0.9988, Chi2=0.0120, score=0.1382, accepted=True, E=-4.2996, dE=0.0012 Early stop: excellent solution found. Final refinement results: Wr=3.3941, R2=0.9988, Chi2=0.0120 Best structure saved to 0510/cifs/Match_Au3Pm_190.cif Accepted solution: spg=190, Wr=3.3941, R2=0.9988, Chi2=0.0120, score=0.1382, E=-4.2996, dE=0.0012, Good fit found early: spg=190, R2=0.9988, Chi2=0.0120, dE_global=0.0012. Stopping search after pair 8/714 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 13.1s 2) Structure inference: 2m 56.0s Total: 17m 09.1s Best solution: spg=190, Wr=3.3941, R2=0.9988, Chi2=0.0120, score=0.1382, E=-4.2996, dE=0.0012, Return best result in spg=190. Best inferred-SG score observed: 0.1382