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Ag2Hg5_127
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAg2Hg5
Crystal Systemtetragonal
Input SG127
Solved SG127
R20.9988
Chi20.0284
Rwp/Wr3.4054
Statusaccepted
Valid Structures17
Candidates103
Total Time21m 25.9s
Search Details
Phase 1 SGs126
Phase 2 Pairs86
Refined Structures17
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
26 1 10 310.6 0.0272 66 16 0.327 3.640 10.203 8.385 85.770 27 1 10 353.7 0.0223 108 10 0.331 15.755 7.261 3.272 70.900 28 1 4 317.2 0.0112 154 15 0.343 8.987 10.322 4.232 53.890 29 1 13 310.6 0.0272 73 16 0.343 8.385 10.203 3.640 85.770 30 1 10 353.7 0.0223 120 10 0.349 17.107 7.261 3.272 60.490 31 1 11 310.6 0.0272 77 16 0.353 3.640 10.203 8.385 85.770 32 1 4 313.4 0.0107 147 18 0.357 3.640 10.259 8.928 70.070 33 1 11 353.7 0.0329 126 9 0.398 15.755 7.261 3.272 70.900 34 1 11 353.7 0.0328 140 9 0.420 17.107 7.261 3.272 60.490 35 4 15 657.4 0.0054 419 8 0.456 6.252 20.495 5.188 81.480 36 1 4 353.7 0.0329 175 9 0.470 15.755 7.261 3.272 70.900 37 1 4 310.6 0.0272 147 16 0.487 3.640 10.203 8.385 85.770 38 1 4 353.7 0.0328 189 9 0.488 17.107 7.261 3.272 60.490 39 1 61 1152.9 0.0035 224 18 0.537 7.261 10.260 15.475 40 1 61 1152.9 0.0035 224 18 0.537 15.475 7.261 10.260 41 1 61 1152.9 0.0035 224 18 0.537 10.260 15.475 7.261 42 1 61 1261.5 0.0026 301 18 0.582 4.238 29.035 10.253 43 1 61 1261.5 0.0026 301 18 0.582 29.035 10.253 4.238 44 1 61 1261.5 0.0026 301 18 0.582 10.253 4.238 29.035 45 1 96 723.1 0.0377 75 16 0.605 7.261 13.715 46 1 92 723.1 0.0377 75 16 0.605 7.261 13.715 47 1 14 630.2 0.0126 224 16 0.630 3.640 20.744 9.359 63.100 48 1 13 630.2 0.0126 232 17 0.660 3.640 20.744 9.359 63.100 49 1 14 630.2 0.0126 224 18 0.666 9.359 20.744 3.640 63.100 50 1 13 643.6 0.0163 242 13 0.666 3.450 7.307 28.491 63.660 51 1 14 643.6 0.0163 266 12 0.673 3.450 7.307 28.491 63.660 52 1 13 630.2 0.0126 232 18 0.678 9.359 20.744 3.640 63.100 53 1 13 643.6 0.0163 242 16 0.734 28.491 7.307 3.450 63.660 54 1 14 643.6 0.0163 266 16 0.770 28.491 7.307 3.450 63.660 55 1 61 1251.9 0.0049 280 22 0.794 7.261 5.950 28.980 56 1 61 1251.9 0.0049 280 22 0.794 28.980 7.261 5.950 57 1 61 1251.9 0.0049 280 22 0.794 5.950 28.980 7.261 58 1 61 1251.9 0.0052 280 22 0.808 7.261 28.980 5.950 59 1 61 1251.9 0.0052 280 22 0.808 28.980 5.950 7.261 60 1 61 1251.9 0.0052 280 22 0.808 5.950 7.261 28.980 61 1 61 1291.6 0.0057 231 24 0.810 6.492 14.569 13.657 62 1 61 1291.6 0.0057 231 24 0.810 14.569 13.657 6.492 63 1 61 1291.6 0.0057 231 24 0.810 13.657 6.492 14.569 64 1 61 1417.2 0.0087 322 13 0.886 4.979 35.839 7.942 65 1 61 1417.2 0.0087 322 13 0.886 35.839 7.942 4.979 66 1 61 1417.2 0.0087 322 13 0.886 7.942 4.979 35.839 67 1 61 1306.6 0.0089 224 27 1.011 7.901 11.389 14.522 68 1 61 1306.6 0.0089 224 27 1.011 11.389 14.522 7.901 69 1 61 1306.6 0.0089 224 27 1.011 14.522 7.901 11.389 70 1 96 1446.2 0.0112 218 21 1.021 10.268 13.715 71 1 92 1446.2 0.0112 218 21 1.021 10.268 13.715 72 1 61 1305.3 0.0101 224 26 1.046 14.522 11.366 7.908 73 1 61 1305.3 0.0101 224 26 1.046 7.908 14.522 11.366 74 1 61 1305.3 0.0101 224 26 1.046 11.366 7.908 14.522 75 1 19 647.3 0.0373 210 20 1.061 15.651 12.289 3.365 76 1 19 689.3 0.0390 273 15 1.109 3.266 29.064 7.261 77 4 59 382.0 0.0773 187 24 1.123 10.221 5.158 7.245 78 4 59 382.0 0.0773 212 24 1.196 5.158 10.221 7.245 79 1 61 1383.8 0.0174 231 23 1.283 14.490 7.745 12.330 80 1 61 1383.8 0.0174 231 23 1.283 12.330 14.490 7.745 81 1 61 1383.8 0.0174 231 23 1.283 7.745 12.330 14.490 82 1 61 1383.8 0.0168 231 24 1.289 7.745 14.490 12.330 83 1 61 1383.8 0.0168 231 24 1.289 14.490 12.330 7.745 84 1 61 1383.8 0.0168 231 24 1.289 12.330 7.745 14.490 85 4 62 689.3 0.0415 714 11 1.592 3.266 7.261 29.064 86 4 62 689.3 0.0477 774 13 1.894 7.261 3.266 29.064 [Pair 1/86] vol=325.7 ų, spg=123, dims= 10.264 3.092: 1 WP choices. WP #1: spg=123, count=1, dof=7, n_wps=7, wyckoff=[['2g', '2g'], ['2h', '2h', '2h', '2h', '2h']] [Pair 2/86] vol=325.7 ų, spg=127, dims= 10.264 3.092: 1 WP choices. WP #1: spg=127, count=8, dof=3, n_wps=3, wyckoff=[['4h'], ['8i', '2d']] ID 1-3: * 14 5 127 P4/mbm 12.43 4h 8i 2d , vol=325.7 ų 0.983, -0.967, 0.005, 0.056 3.411, 0.999, 0.028, 0.1, 16.2s [best-energy-ok] ID 2-5: * 14 5 127 P4/mbm 12.43 4h 8i 2d , vol=325.7 ų 0.976, -0.966, 0.007, 0.086 3.410, 0.999, 0.028, 0.1, 3.2s [best-energy-ok] ID 3-8: * 14 5 127 P4/mbm 12.43 4h 8i 2d , vol=325.7 ų 0.975, -0.966, 0.007, 0.074 3.409, 0.999, 0.028, 0.1, 3.3s [best-energy-ok] ID 4-9: * 14 5 127 P4/mbm 12.43 4h 8i 2d , vol=325.7 ų 0.975, -0.966, 0.007, 0.074 3.410, 0.999, 0.028, 0.1, 3.3s ID 5-10: * 14 5 127 P4/mbm 12.43 4h 8i 2d , vol=325.7 ų 0.976, -0.966, 0.007, 0.086 3.410, 0.999, 0.028, 0.1, 3.2s ID 6-11: * 14 5 127 P4/mbm 12.43 4h 8i 2d , vol=325.7 ų 0.873, -0.960, 0.006, 0.095 62.946, 0.585, 9.702, -26.2, 2.2s ID 7-12: * 14 5 127 P4/mbm 12.43 4h 8i 2d , vol=325.7 ų 0.872, -0.960, 0.006, 0.086 63.212, 0.582, 9.784, -26.4, 1.7s ID 8-13: * 14 5 127 P4/mbm 12.43 4h 8i 2d , vol=325.7 ų 0.980, -0.967, 0.003, 0.040 3.405, 0.999, 0.028, 0.1, 2.6s [best-energy-ok] ID 9-14: * 14 5 127 P4/mbm 12.43 4h 8i 2d , vol=325.7 ų 0.813, -0.958, 0.007, 0.086 74.583, 0.418, 13.620, -31.9, 6.3s ID 10-16: * 14 5 127 P4/mbm 12.43 4h 8i 2d , vol=325.7 ų 0.968, -0.966, 0.004, 0.075 3.409, 0.999, 0.028, 0.1, 3.1s ID 11-19: * 14 5 127 P4/mbm 12.43 4h 8i 2d , vol=325.7 ų 0.793, -0.958, 0.008, 0.028 77.610, 0.370, 14.748, -33.4, 6.0s ID 12-20: * 14 5 127 P4/mbm 12.43 4h 8i 2d , vol=325.7 ų 0.793, -0.958, 0.008, 0.028 77.610, 0.370, 14.748, -33.4, 5.9s ID 13-22: * 14 5 127 P4/mbm 12.43 4h 8i 2d , vol=325.7 ų 0.985, -0.968, 0.005, 0.033 3.411, 0.999, 0.028, 0.1, 3.2s ID 14-23: * 14 5 127 P4/mbm 12.43 4h 8i 2d , vol=325.7 ų 0.980, -0.967, 0.003, 0.040 3.405, 0.999, 0.028, 0.1, 2.7s [best-energy-ok] ID 15-24: * 14 5 127 P4/mbm 12.43 4h 8i 2d , vol=325.7 ų 0.847, -0.959, 0.007, 0.069 68.590, 0.508, 11.519, -29.0, 1.6s ID 16-27: * 14 5 127 P4/mbm 12.43 4h 8i 2d , vol=325.7 ų 0.873, -0.960, 0.006, 0.095 62.946, 0.585, 9.702, -26.2, 1.8s ID 17-28: * 14 5 127 P4/mbm 12.43 4h 8i 2d , vol=325.7 ų 0.980, -0.967, 0.003, 0.040 3.405, 0.999, 0.028, 0.1, 2.7s Metrics: Wr=3.4054, R2=0.9988, Chi2=0.0284, score=0.1303, accepted=True, E=-0.9671, dE=0.0011 Early stop: excellent solution found. Final refinement results: Wr=3.4054, R2=0.9988, Chi2=0.0284 Best structure saved to 0510/cifs/Match_Ag2Hg5_127.cif Accepted solution: spg=127, Wr=3.4054, R2=0.9988, Chi2=0.0284, score=0.1303, E=-0.9671, dE=0.0011, Good fit found early: spg=127, R2=0.9988, Chi2=0.0284, dE_global=0.0011. Stopping search after pair 2/86 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 17m 53.4s 2) Structure inference: 3m 32.5s Total: 21m 25.9s Best solution: spg=127, Wr=3.4054, R2=0.9988, Chi2=0.0284, score=0.1303, E=-0.9671, dE=0.0011, Return best result in spg=127. Best inferred-SG score observed: 0.1303