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BiSn_119
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBiSn
Crystal Systemtetragonal
Input SG119
Solved SG59
R20.999
Chi20.0183
Rwp/Wr3.1499
Statusaccepted
Valid Structures10
Candidates1740
Total Time15m 06.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs959
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
911 5 62 1050.9 0.0133 708 27 15.888 8.783 27.266 4.388 912 2 176 1491.6 0.0234 296 29 15.911 10.753 14.895 913 2 55 1144.5 0.0794 490 8 16.005 6.208 29.043 6.348 914 2 55 1144.5 0.0794 490 8 16.005 29.043 6.208 6.348 915 5 59 559.6 0.0706 594 16 16.156 3.255 10.325 16.652 916 1 36 1407.1 0.0745 276 13 16.194 12.080 17.550 6.637 917 1 36 1407.1 0.0745 276 13 16.194 12.080 6.637 17.550 918 2 60 907.1 0.0813 244 23 16.572 8.775 16.652 6.208 919 5 62 1082.2 0.0074 1200 27 16.670 8.785 4.387 28.079 920 2 57 907.1 0.0813 256 23 16.974 8.775 16.652 6.208 921 2 57 907.1 0.0813 272 23 17.497 16.652 8.775 6.208 922 1 36 1407.1 0.0745 348 13 18.184 6.637 17.550 12.080 923 1 36 1407.1 0.0745 348 13 18.184 6.637 12.080 17.550 924 2 62 1407.1 0.0745 356 13 18.392 12.080 17.550 6.637 925 2 62 1407.1 0.0745 356 13 18.392 6.637 17.550 12.080 926 4 62 899.2 0.1317 454 10 18.483 8.775 10.601 9.666 927 4 62 899.2 0.1317 454 10 18.483 9.666 10.601 8.775 928 2 60 1407.1 0.0745 362 13 18.546 17.550 6.637 12.080 929 2 60 1407.1 0.0745 362 13 18.546 12.080 6.637 17.550 930 3 62 1013.1 0.0596 536 15 18.716 3.130 13.384 24.183 931 4 62 899.2 0.1317 468 10 18.766 8.775 9.666 10.601 932 4 62 899.2 0.1317 468 10 18.766 10.601 9.666 8.775 933 2 60 1407.1 0.0745 374 13 18.851 17.550 12.080 6.637 934 2 60 1407.1 0.0745 374 13 18.851 6.637 12.080 17.550 935 4 62 899.2 0.1317 482 10 19.045 9.666 8.775 10.601 936 4 62 899.2 0.1317 482 10 19.045 10.601 8.775 9.666 937 2 60 1407.1 0.0745 384 13 19.102 12.080 17.550 6.637 938 2 60 1407.1 0.0745 384 13 19.102 6.637 17.550 12.080 939 2 176 1435.8 0.0241 428 30 19.300 17.520 5.401 940 2 176 1301.3 0.0474 276 30 19.342 6.703 33.440 941 3 62 1013.8 0.0553 392 24 19.423 11.435 19.700 4.500 942 2 55 907.1 0.0813 336 23 19.446 8.775 16.652 6.208 943 2 55 907.1 0.0813 336 23 19.446 16.652 8.775 6.208 944 5 62 1144.5 0.0794 732 8 19.562 6.208 29.043 6.348 945 2 62 1407.1 0.0745 416 13 19.882 17.550 12.080 6.637 946 2 62 1407.1 0.0745 416 13 19.882 6.637 12.080 17.550 947 3 62 1013.1 0.0596 616 15 20.065 13.384 3.130 24.183 948 3 62 1013.8 0.0553 456 24 20.949 19.700 11.435 4.500 949 2 62 1407.1 0.0745 488 13 21.533 17.550 6.637 12.080 950 2 62 1407.1 0.0745 488 13 21.533 12.080 6.637 17.550 951 4 62 907.1 0.0813 436 23 22.152 6.208 16.652 8.775 952 4 62 907.1 0.0813 548 23 24.835 6.208 8.775 16.652 953 5 62 1144.5 0.0794 1192 8 24.963 6.208 6.348 29.043 954 5 62 1144.5 0.0794 1192 8 24.963 29.043 6.208 6.348 955 4 62 907.1 0.0813 576 23 25.461 8.775 6.208 16.652 956 4 62 907.1 0.0813 576 23 25.461 16.652 6.208 8.775 957 2 176 1366.2 0.0799 344 29 26.811 13.407 8.777 958 2 186 1042.6 0.0380 1050 25 28.303 5.837 35.336 959 2 176 1451.6 0.0872 540 24 32.744 22.083 3.437 [Pair 1/959] vol=126.8 ų, spg=139, dims= 6.206 3.293: 1 WP choices. WP #1: spg=139, count=1, dof=0, n_wps=2, wyckoff=[['2b'], ['2a']] ID 1-1: * 4 2 139 I4/mmm 8.58 2b 2a , vol=126.8 ų 0.446, 22.358, 0.041, 0.000 [Pair 2/959] vol=126.8 ų, spg=119, dims= 6.206 3.293: 1 WP choices. WP #1: spg=119, count=2, dof=0, n_wps=2, wyckoff=[['2d'], ['2a']] ID 2-1: * 4 2 119 I-4m2 8.58 2d 2a , vol=126.8 ų 0.986, -3.898, 0.004, 0.000 3.150, 0.999, 0.018, 0.2, 10.9s [best-energy-ok] Metrics: Wr=3.1499, R2=0.9990, Chi2=0.0183, score=0.2348, accepted=True, E=-3.8982, dE=0.0000 Final refinement results: Wr=3.1499, R2=0.9990, Chi2=0.0183 Best structure saved to 0510/cifs/Match_BiSn_119.cif Accepted solution: spg=119, Wr=3.1499, R2=0.9990, Chi2=0.0183, score=0.2348, E=-3.8982, dE=0.0000, Good fit found for spg=119, but skipping early stop because only 2 structures have been explored [Pair 3/959] vol=126.8 ų, spg=131, dims= 6.206 3.293: 4 WP choices. WP #1: spg=131, count=1, dof=0, n_wps=2, wyckoff=[['2e'], ['2c']] WP #2: spg=131, count=1, dof=0, n_wps=2, wyckoff=[['2c'], ['2e']] WP #3: spg=131, count=1, dof=0, n_wps=2, wyckoff=[['2b'], ['2c']] WP #4: spg=131, count=1, dof=0, n_wps=2, wyckoff=[['2c'], ['2b']] [Pair 4/959] vol=126.8 ų, spg=107, dims= 6.206 3.293: 1 WP choices. WP #1: spg=107, count=5, dof=2, n_wps=2, wyckoff=[['2a'], ['2a']] ID 3-1: * 4 4 107 I4mm 8.58 2a 2a , vol=126.8 ų 0.446, 22.358, 0.041, 0.000 ID 4-2: * 4 4 107 I4mm 8.58 2a 2a , vol=126.8 ų 0.446, 22.358, 0.041, 0.000 ID 5-3: * 4 4 107 I4mm 8.58 2a 2a , vol=126.8 ų 0.446, 22.358, 0.041, 0.000 ID 6-6: * 4 4 107 I4mm 8.58 2a 2a , vol=126.8 ų 0.446, 22.358, 0.041, 0.000 [Pair 5/959] vol=126.8 ų, spg=59, dims= 6.205 6.207 3.293: 2 WP choices. WP #1: spg=59, count=2, dof=2, n_wps=2, wyckoff=[['2a'], ['2a']] ID 7-3: * 4 5 59 Pmmn 8.58 2a 2a , vol=126.8 ų 0.446, 22.356, 0.042, 0.348 WP #2: spg=59, count=9, dof=2, n_wps=2, wyckoff=[['2b'], ['2a']] ID 8-1: * 4 5 59 Pmmn 8.58 2b 2a , vol=126.8 ų 0.935, -3.882, 0.001, 0.155 14.826, 0.977, 0.405, -4.5, 2.6s [best-energy-ok] ID 9-2: * 4 5 59 Pmmn 8.58 2b 2a , vol=126.8 ų 0.735, -3.889, 0.001, 0.161 70.789, 0.486, 9.231, -29.4, 1.2s ID 10-3: * 4 5 59 Pmmn 8.58 2b 2a , vol=126.8 ų 0.934, -3.889, 0.007, 0.077 13.419, 0.982, 0.332, -4.0, 3.2s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=13.4188, R2=0.9815, Chi2=0.3317, score=-3.9616, accepted=False, E=-3.8886, dE=0.0096 Final refinement results: Wr=13.4188, R2=0.9815, Chi2=0.3317 Best structure saved to 0510/cifs/Match_BiSn_59.cif Excellent r2 fit (not strictly accepted: R2=0.9815, Chi2=0.3317, dE_global=0.0096) for spg=59. Will finish remaining WPs for pair 5, then stop. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 49.1s 2) Structure inference: 1m 16.9s Total: 15m 06.0s Best solution: spg=119, Wr=3.1499, R2=0.9990, Chi2=0.0183, score=0.2348, E=-3.8982, dE=0.0000, Return best result in spg=119. Best inferred-SG score observed: 0.2348