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AsAuEu_194
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAsAuEu
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.9989
Chi20.014
Rwp/Wr3.2259
Statusaccepted
Valid Structures10
Candidates3797
Total Time16m 23.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs905
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
854 9 38 462.4 0.1084 837 17 22.856 3.531 13.747 9.525 855 10 62 585.9 0.0756 675 23 23.097 8.584 15.134 4.510 856 9 38 402.6 0.0921 1350 14 23.168 3.531 4.864 23.440 857 3 63 1166.6 0.0659 714 12 23.360 4.127 26.986 10.476 858 3 59 988.1 0.0816 1035 8 23.457 6.620 33.090 4.510 859 10 62 534.3 0.0512 927 26 23.458 16.575 8.259 3.903 860 10 62 534.3 0.0498 927 27 23.621 3.903 8.259 16.575 861 6 38 887.3 0.0944 864 10 23.801 22.125 4.510 8.891 862 5 62 887.3 0.0944 876 10 23.966 22.125 8.891 4.510 863 5 62 887.3 0.0944 876 10 23.966 4.510 8.891 22.125 864 3 59 988.1 0.0816 1107 8 24.259 4.510 33.090 6.620 865 9 38 462.4 0.1084 945 17 24.286 3.531 9.525 13.747 866 6 38 804.5 0.0322 1236 20 24.359 3.957 24.643 8.249 867 5 62 887.3 0.0944 948 10 24.931 8.891 4.510 22.125 868 5 62 887.3 0.0944 948 10 24.931 22.125 4.510 8.891 869 6 25 462.4 0.1084 1044 17 25.527 9.525 3.531 13.747 870 6 38 887.3 0.0944 996 10 25.555 8.891 22.125 4.510 871 5 62 946.3 0.0633 660 21 25.884 4.510 20.438 10.266 872 5 62 946.3 0.0633 660 21 25.884 10.266 20.438 4.510 873 3 59 988.1 0.0816 1296 8 26.248 6.620 4.510 33.090 874 10 62 534.3 0.0522 1107 27 26.308 16.575 3.903 8.259 875 3 59 946.3 0.0633 684 21 26.350 10.266 20.438 4.510 876 6 25 402.6 0.0921 1764 14 26.484 4.864 3.531 23.440 877 3 59 988.1 0.0816 1350 8 26.790 4.510 6.620 33.090 878 10 62 634.3 0.0669 1017 22 27.502 4.510 8.259 17.029 879 6 55 946.3 0.0633 756 21 27.703 4.510 10.266 20.438 880 6 55 946.3 0.0633 756 21 27.703 10.266 4.510 20.438 881 6 38 887.3 0.0944 1188 10 27.909 4.510 22.125 8.891 882 6 38 946.3 0.0633 780 21 28.139 20.438 10.266 4.510 883 6 25 437.6 0.0706 2016 16 28.263 3.564 4.686 26.207 884 6 38 804.5 0.0322 1716 20 28.702 3.957 8.249 24.643 885 3 59 946.3 0.0633 828 21 28.992 10.266 4.510 20.438 886 10 62 585.9 0.0756 1071 23 29.093 15.134 4.510 8.584 887 10 62 585.9 0.0756 1071 23 29.093 8.584 4.510 15.134 888 5 62 946.3 0.0633 840 21 29.201 20.438 10.266 4.510 889 10 62 634.3 0.0669 1161 22 29.385 8.259 4.510 17.029 890 3 59 946.3 0.0633 900 21 30.226 4.510 20.438 10.266 891 6 55 887.3 0.0944 1404 10 30.341 4.510 22.125 8.891 892 6 55 887.3 0.0944 1404 10 30.341 22.125 4.510 8.891 893 6 62 1166.6 0.0659 1224 12 30.585 4.127 26.986 10.476 894 6 62 1166.6 0.0659 1224 12 30.585 10.476 26.986 4.127 895 5 62 946.3 0.0633 948 21 31.022 20.438 4.510 10.266 896 6 38 946.3 0.0633 960 21 31.217 20.438 4.510 10.266 897 3 59 946.3 0.0633 990 21 31.701 4.510 10.266 20.438 898 6 38 887.3 0.0944 1536 10 31.735 8.891 4.510 22.125 899 6 38 887.3 0.0944 1608 10 32.470 4.510 8.891 22.125 900 6 55 887.3 0.0944 1620 10 32.591 8.891 22.125 4.510 901 6 55 887.3 0.0944 1620 10 32.591 22.125 8.891 4.510 902 6 62 1166.6 0.0659 1800 12 37.090 4.127 10.476 26.986 903 6 62 1166.6 0.0659 1800 12 37.090 26.986 10.476 4.127 904 6 62 1166.6 0.0659 2016 12 39.252 26.986 4.127 10.476 905 6 62 1166.6 0.0659 2016 12 39.252 10.476 4.127 26.986 [Pair 1/905] vol=145.4 ų, spg=194, dims= 4.510 8.253: 12 WP choices. WP #1: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2b'], ['2c']] ID 1-1: * 6 2 194 P63/mmc 9.68 2d 2b 2c , vol=145.4 ų 0.447, -5.531, 0.214, 0.000 WP #2: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2b']] ID 2-1: * 6 2 194 P63/mmc 9.68 2d 2c 2b , vol=145.4 ų 0.433, -5.454, 0.219, 0.000 WP #3: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2d'], ['2c']] ID 3-1: * 6 2 194 P63/mmc 9.68 2b 2d 2c , vol=145.4 ų 0.451, -5.519, 0.213, 0.000 WP #4: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['2a'], ['2b']] ID 4-1: * 6 2 194 P63/mmc 9.68 2c 2a 2b , vol=145.4 ų 0.375, -3.378, 0.236, 0.000 WP #5: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['2b'], ['2a']] ID 5-1: * 6 2 194 P63/mmc 9.68 2c 2b 2a , vol=145.4 ų 0.332, -4.378, 0.113, 0.000 WP #6: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2a'], ['2c'], ['2b']] ID 6-1: * 6 2 194 P63/mmc 9.68 2a 2c 2b , vol=145.4 ų 0.564, -3.551, 0.296, 0.000 WP #7: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2a'], ['2b'], ['2c']] WP #8: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2c'], ['2a']] ID 7-1: * 6 2 194 P63/mmc 9.68 2b 2c 2a , vol=145.4 ų 0.797, -4.277, 0.214, 0.000 63.079, 0.594, 5.358, -25.4, 17.4s WP #9: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['2c']] WP #10: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2a'], ['2d'], ['2c']] ID 8-1: * 6 2 194 P63/mmc 9.68 2a 2d 2c , vol=145.4 ų 0.912, -6.034, 0.051, 0.000 27.731, 0.922, 1.035, -9.9, 9.4s [best-energy-ok] Metrics: Wr=27.7310, R2=0.9216, Chi2=1.0355, score=-9.9171, accepted=False, E=-6.0345, dE=0.0000 Final refinement results: Wr=27.7310, R2=0.9216, Chi2=1.0355 Best structure saved to 0510/cifs/Match_AsAuEu_194.cif WP #11: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2d'], ['2a'], ['2c']] ID 9-1: * 6 2 194 P63/mmc 9.68 2d 2a 2c , vol=145.4 ų 0.969, -6.156, 0.069, 0.000 15.425, 0.976, 0.320, -4.8, 2.3s [best-energy-ok] Metrics: Wr=15.4247, R2=0.9757, Chi2=0.3204, score=-4.7703, accepted=False, E=-6.1562, dE=0.0000 Final refinement results: Wr=15.4247, R2=0.9757, Chi2=0.3204 Best structure saved to 0510/cifs/Match_AsAuEu_194.cif WP #12: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2a']] ID 10-1: * 6 2 194 P63/mmc 9.68 2d 2c 2a , vol=145.4 ų 0.987, -6.991, 0.003, 0.000 3.226, 0.999, 0.014, 0.2, 2.2s [best-energy-ok] Metrics: Wr=3.2259, R2=0.9989, Chi2=0.0140, score=0.2053, accepted=True, E=-6.9913, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.2259, R2=0.9989, Chi2=0.0140 Best structure saved to 0510/cifs/Match_AsAuEu_194.cif Accepted solution: spg=194, Wr=3.2259, R2=0.9989, Chi2=0.0140, score=0.2053, E=-6.9913, dE=0.0000, Good fit found early: spg=194, R2=0.9989, Chi2=0.0140, dE_global=0.0000. Stopping search after pair 1/905 and 12 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 15m 03.3s 2) Structure inference: 1m 20.4s Total: 16m 23.8s Best solution: spg=194, Wr=3.2259, R2=0.9989, Chi2=0.0140, score=0.2053, E=-6.9913, dE=0.0000, Return best result in spg=194. Best inferred-SG score observed: 0.2053