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KO6Os2_160
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaKO6Os2
Crystal Systemtrigonal
Input SG160
Solved SG227
R20.9839
Chi20.3167
Rwp/Wr12.5283
Statusbest_result
Valid Structures18
Candidates105
Total Time7m 10.0s
Search Details
Phase 1 SGs90
Phase 2 Pairs91
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
37 1 160 400.2 0.0034 248 2 0.227 3.609 35.473 38 2 150 434.9 0.0005 200 16 0.234 11.796 3.609 39 1 139 614.7 0.0070 25 12 0.247 7.218 11.797 40 1 164 400.2 0.0034 152 5 0.251 3.609 35.473 41 1 152 400.2 0.0034 167 5 0.263 3.609 35.473 42 1 141 615.5 0.0058 28 15 0.269 5.108 23.594 43 1 119 1046.3 0.0006 126 12 0.272 12.507 6.689 44 1 122 1046.3 0.0006 132 12 0.279 12.507 6.689 45 1 139 615.5 0.0058 33 15 0.292 5.108 23.594 46 1 160 1130.1 0.0007 187 7 0.292 20.429 3.127 47 1 166 1398.1 0.0008 87 12 0.293 9.552 17.695 48 1 160 1429.5 0.0004 187 12 0.321 20.433 3.954 49 1 160 1429.3 0.0004 215 11 0.336 10.215 15.816 50 2 150 400.2 0.0034 328 5 0.369 3.609 35.473 51 2 163 599.2 0.0008 213 19 0.373 6.253 17.695 52 2 148 1130.1 0.0007 365 7 0.408 20.429 3.127 53 2 148 1429.5 0.0004 365 12 0.448 20.433 3.954 54 2 148 1429.3 0.0004 385 11 0.449 10.215 15.816 55 1 141 1346.6 0.0033 66 14 0.471 14.435 6.463 56 1 160 1398.1 0.0008 225 12 0.472 9.552 17.695 57 1 191 1200.5 0.0014 102 21 0.477 6.251 35.473 58 1 191 1304.4 0.0006 187 30 0.582 11.793 10.831 59 1 191 1398.1 0.0008 153 30 0.601 9.552 17.695 60 1 88 1346.6 0.0033 114 14 0.619 14.435 6.463 61 2 148 1398.1 0.0008 399 12 0.628 9.552 17.695 62 1 191 1395.8 0.0008 187 29 0.634 11.792 11.592 63 1 191 1304.9 0.0006 340 22 0.648 20.433 3.609 64 1 191 1187.1 0.0007 340 20 0.654 20.429 3.284 65 1 191 1429.5 0.0004 340 29 0.657 20.433 3.954 66 1 119 1346.6 0.0033 138 14 0.681 14.435 6.463 67 1 122 1346.6 0.0033 150 14 0.710 14.435 6.463 68 1 142 1231.0 0.0131 67 17 0.865 7.223 23.594 69 1 163 929.6 0.0065 108 27 0.902 11.783 7.731 70 1 141 1231.0 0.0131 113 17 1.124 7.223 23.594 71 1 191 1405.5 0.0088 102 25 1.167 6.916 33.928 72 1 122 1231.0 0.0131 155 17 1.316 7.223 23.594 73 1 88 1231.0 0.0131 157 17 1.325 7.223 23.594 74 1 191 1442.5 0.0119 102 27 1.387 6.831 35.693 75 1 163 794.5 0.0240 174 20 1.541 6.236 23.594 76 1 119 1231.0 0.0131 249 17 1.668 7.223 23.594 77 1 163 865.7 0.0400 126 21 1.718 18.012 3.081 78 2 163 581.6 0.0469 145 27 1.817 10.673 5.896 79 1 141 1401.3 0.0647 113 16 2.205 7.707 23.594 80 1 166 1358.7 0.0916 109 13 2.224 7.529 27.677 81 1 191 1484.3 0.0109 391 20 2.298 23.594 3.079 82 1 119 1231.9 0.0699 159 15 2.455 10.221 11.792 83 1 163 975.8 0.0758 114 27 2.527 12.661 7.029 84 1 122 1401.3 0.0647 155 16 2.583 7.707 23.594 85 1 88 1401.3 0.0647 157 16 2.600 7.707 23.594 86 1 191 1358.7 0.0617 119 29 2.904 7.529 27.677 87 1 191 1419.9 0.0369 170 30 2.936 10.243 15.628 88 1 191 1228.5 0.0366 255 28 3.227 15.508 5.898 89 1 119 1401.3 0.0647 249 16 3.274 7.707 23.594 90 1 160 1358.7 0.0916 299 13 3.684 7.529 27.677 91 2 148 1358.7 0.0916 517 13 4.844 7.529 27.677 [Pair 1/91] vol=532.4 ų, spg=141, dims= 7.219 10.217: 1 WP choices. WP #1: spg=141, count=1, dof=2, n_wps=4, wyckoff=[['4b'], ['16g', '8e'], ['8c']] ID 1-4: * 36 4 141 I41/amd 6.43 4b 16g 8e 8c , vol=532.4 ų 0.991, -7.100, 0.004, 0.203 12.698, 0.983, 0.325, -3.7, 11.7s [best-energy-ok] ID 2-6: * 36 4 141 I41/amd 6.43 4b 16g 8e 8c , vol=532.4 ų 0.991, -7.100, 0.005, 0.409 12.701, 0.983, 0.325, -3.7, 4.0s ID 3-7: * 36 4 141 I41/amd 6.43 4b 16g 8e 8c , vol=532.4 ų 0.991, -7.102, 0.002, 0.073 12.698, 0.983, 0.325, -3.7, 4.3s ID 4-8: * 36 4 141 I41/amd 6.43 4b 16g 8e 8c , vol=532.4 ų 0.992, -7.102, 0.004, 0.052 12.698, 0.983, 0.325, -3.7, 5.4s ID 5-11: * 36 4 141 I41/amd 6.43 4b 16g 8e 8c , vol=532.4 ų 0.992, -7.102, 0.005, 0.130 12.698, 0.983, 0.325, -3.7, 4.5s ID 6-13: * 36 4 141 I41/amd 6.43 4b 16g 8e 8c , vol=532.4 ų 0.991, -7.100, 0.004, 0.203 12.698, 0.983, 0.325, -3.7, 4.0s ID 7-15: * 36 4 141 I41/amd 6.43 4b 16g 8e 8c , vol=532.4 ų 0.991, -7.102, 0.001, 0.088 12.699, 0.983, 0.325, -3.7, 4.1s Metrics: Wr=12.6976, R2=0.9835, Chi2=0.3253, score=-3.6689, accepted=False, E=-7.1003, dE=0.0018 Final refinement results: Wr=12.6976, R2=0.9835, Chi2=0.3253 Best structure saved to 0510/cifs/Match_KO6Os2_141.cif [Pair 2/91] vol=532.4 ų, spg=139, dims= 7.219 10.217: 1 WP choices. WP #1: spg=139, count=1, dof=3, n_wps=5, wyckoff=[['2b', '2a'], ['16n', '8h'], ['8f']] ID 8-3: * 36 5 139 I4/mmm 6.43 2b 2a 16n 8h 8f , vol=532.4 ų 0.478, -6.306, 0.029, 0.069 ID 9-4: * 36 5 139 I4/mmm 6.43 2b 2a 16n 8h 8f , vol=532.4 ų 0.480, -6.306, 0.023, 0.048 ID 10-5: * 36 5 139 I4/mmm 6.43 2b 2a 16n 8h 8f , vol=532.4 ų 0.480, -6.302, 0.024, 0.313 ID 11-8: * 36 5 139 I4/mmm 6.43 2b 2a 16n 8h 8f , vol=532.4 ų 0.481, -6.305, 0.021, 0.075 ID 12-15: * 36 5 139 I4/mmm 6.43 2b 2a 16n 8h 8f , vol=532.4 ų 0.481, -6.305, 0.019, 0.098 ID 13-19: * 36 5 139 I4/mmm 6.43 2b 2a 16n 8h 8f , vol=532.4 ų 0.480, -6.306, 0.024, 0.062 ID 14-20: * 36 5 139 I4/mmm 6.43 2b 2a 16n 8h 8f , vol=532.4 ų 0.480, -6.306, 0.023, 0.066 ID 15-22: * 36 5 139 I4/mmm 6.43 2b 2a 16n 8h 8f , vol=532.4 ų 0.480, -6.306, 0.024, 0.070 ID 16-23: * 36 5 139 I4/mmm 6.43 2b 2a 16n 8h 8f , vol=532.4 ų 0.480, -6.306, 0.024, 0.070 [Pair 3/91] vol=1065.2 ų, spg=227, dims= 10.213: 1 WP choices. WP #1: spg=227, count=7, dof=1, n_wps=3, wyckoff=[['8b'], ['48f'], ['16c']] ID 17-4: * 72 2 227 Fd-3m 6.43 8b 48f 16c , vol=1065.2 ų 0.991, -7.102, 0.001, 0.057 12.528, 0.984, 0.317, -3.6, 2.7s [best-energy-ok] ID 18-7: * 72 2 227 Fd-3m 6.43 8b 48f 16c , vol=1065.2 ų 0.991, -7.102, 0.001, 0.048 12.529, 0.984, 0.317, -3.6, 3.2s Metrics: Wr=12.5283, R2=0.9839, Chi2=0.3167, score=-3.5988, accepted=False, E=-7.1021, dE=0.0000 Final refinement results: Wr=12.5283, R2=0.9839, Chi2=0.3167 Best structure saved to 0510/cifs/Match_KO6Os2_227.cif Excellent r2 fit (not strictly accepted: R2=0.9839, Chi2=0.3167, dE_global=0.0000) for spg=227. Will finish remaining WPs for pair 3, then stop. Stopping after pair 3/91 (excellent r2 fit found; all WPs for this pair have been explored). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 33.9s 2) Structure inference: 4m 36.1s Total: 7m 10.0s No acceptance; return best result in spg=227 Best inferred-SG score observed: -3.5988