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OSm2_141
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaOSm2
Crystal Systemtetragonal
Input SG141
Solved SG141
R20.9987
Chi20.0126
Rwp/Wr3.6117
Statusaccepted
Valid Structures10
Candidates2157
Total Time12m 07.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs1474
Refined Structures5
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
1419 1 51 1215.8 0.0771 252 10 5.590 17.969 4.910 13.779 1420 1 180 1324.2 0.0234 255 25 5.604 20.733 3.557 1421 2 125 1080.8 0.0494 180 24 5.622 13.392 6.027 1422 1 180 1433.0 0.0198 286 24 5.655 23.753 2.933 1423 1 186 914.5 0.0495 180 29 5.667 9.807 10.978 1424 1 192 1390.2 0.0560 124 25 5.673 17.555 5.209 1425 1 51 1215.8 0.0771 260 10 5.678 13.779 4.910 17.969 1426 2 51 785.3 0.0490 266 23 5.690 21.869 4.910 7.313 1427 1 189 953.1 0.0722 143 26 5.692 13.546 5.998 1428 2 163 953.1 0.0722 145 26 5.731 13.546 5.998 1429 2 51 1082.2 0.0684 363 9 5.756 15.664 6.326 10.921 1430 1 114 1490.2 0.0159 276 30 5.785 6.558 34.650 1431 1 193 1390.2 0.0560 129 25 5.786 17.555 5.209 1432 2 51 1082.2 0.0684 371 9 5.819 6.326 10.921 15.664 1433 6 164 304.4 0.1024 410 23 5.905 5.670 10.934 1434 2 51 1082.2 0.0684 383 9 5.912 10.921 6.326 15.664 1435 1 85 1124.6 0.0447 174 29 5.936 9.779 11.760 1436 1 114 1124.6 0.0447 174 29 5.936 9.779 11.760 1437 2 125 970.8 0.0668 148 30 6.071 8.500 13.437 1438 1 85 1490.2 0.0198 276 28 6.103 6.558 34.650 1439 2 177 953.1 0.0722 166 26 6.132 13.546 5.998 1440 1 187 953.1 0.0722 176 26 6.314 13.546 5.998 1441 1 85 1080.8 0.0471 192 30 6.345 13.392 6.027 1442 1 114 1080.8 0.0471 192 30 6.345 13.392 6.027 1443 1 187 1239.9 0.0411 200 28 6.348 15.517 5.946 1444 5 156 527.5 0.0417 450 29 6.357 10.945 5.085 1445 1 180 1239.9 0.0411 205 28 6.427 15.517 5.946 1446 2 51 785.3 0.0490 350 23 6.527 7.313 4.910 21.869 1447 2 186 539.3 0.1004 288 23 6.536 6.313 15.627 1448 1 85 970.8 0.0668 174 30 6.583 8.500 13.437 1449 6 164 375.7 0.0638 1066 13 6.687 4.010 26.979 1450 1 189 928.6 0.0982 143 29 6.695 13.730 5.688 1451 2 163 998.5 0.0620 206 27 6.697 20.690 2.693 1452 2 163 928.6 0.0982 145 29 6.742 13.730 5.688 1453 1 189 998.5 0.0620 220 27 6.921 20.690 2.693 1454 1 186 913.3 0.0258 576 23 6.979 5.670 32.803 1455 2 177 928.6 0.0982 166 29 7.214 13.730 5.688 1456 2 177 998.5 0.0620 244 27 7.289 20.690 2.693 1457 1 187 998.5 0.0620 248 27 7.348 20.690 2.693 1458 1 187 928.6 0.0982 176 29 7.428 13.730 5.688 1459 3 164 539.3 0.0833 420 25 7.623 6.313 15.627 1460 1 187 1390.2 0.0491 224 28 7.638 17.555 5.209 1461 1 180 1390.2 0.0491 229 28 7.723 17.555 5.209 1462 5 156 553.1 0.0539 630 30 8.675 8.937 7.997 1463 5 63 1215.8 0.0771 618 10 8.755 13.779 4.910 17.969 1464 5 63 1215.8 0.0771 650 10 8.978 17.969 4.910 13.779 1465 5 63 1215.8 0.0771 708 10 9.370 4.910 13.779 17.969 1466 5 63 1215.8 0.0771 780 10 9.835 4.910 17.969 13.779 1467 5 156 557.8 0.0457 1170 24 9.979 6.919 13.452 1468 5 63 1215.8 0.0771 812 10 10.035 17.969 13.779 4.910 1469 5 63 1215.8 0.0771 852 10 10.279 13.779 17.969 4.910 1470 8 156 304.4 0.1024 1320 23 10.595 5.670 10.934 1471 8 156 375.7 0.0638 3432 13 11.999 4.010 26.979 1472 3 51 880.6 0.1173 889 14 12.344 3.230 7.599 35.877 1473 3 51 880.6 0.1173 901 14 12.427 7.599 3.230 35.877 1474 5 156 539.3 0.0833 1350 25 13.666 6.313 15.627 [Pair 1/1474] vol=263.9 ų, spg=122, dims= 4.910 10.945: 1 WP choices. WP #1: spg=122, count=1, dof=1, n_wps=2, wyckoff=[['4b'], ['8d']] ID 1-2: * 12 3 122 I-42d 7.97 4b 8d , vol=263.9 ų 0.434, -3.883, 0.044, 0.000 ID 2-3: * 12 3 122 I-42d 7.97 4b 8d , vol=263.9 ų 0.975, -6.377, 0.096, 0.072 11.062, 0.988, 0.118, -3.0, 9.5s [best-energy-ok] ID 3-4: * 12 3 122 I-42d 7.97 4b 8d , vol=263.9 ų 0.975, -6.377, 0.096, 0.072 11.187, 0.987, 0.121, -3.0, 2.0s Metrics: Wr=11.0618, R2=0.9876, Chi2=0.1185, score=-2.9671, accepted=True, E=-6.3772, dE=0.0000 Final refinement results: Wr=11.0618, R2=0.9876, Chi2=0.1185 Best structure saved to 0510/cifs/Match_OSm2_122.cif Accepted solution: spg=122, Wr=11.0618, R2=0.9876, Chi2=0.1185, score=-2.9671, E=-6.3772, dE=0.0000, Good fit found for spg=122, but skipping early stop because only 3 structures have been explored [Pair 2/1474] vol=263.9 ų, spg=98, dims= 4.910 10.945: 1 WP choices. WP #1: spg=98, count=1, dof=1, n_wps=2, wyckoff=[['4a'], ['8f']] ID 4-1: * 12 3 98 I4122 7.97 4a 8f , vol=263.9 ų 0.434, -3.883, 0.044, 0.000 ID 5-3: * 12 3 98 I4122 7.97 4a 8f , vol=263.9 ų 0.261, -5.634, 0.126, 0.033 ID 6-4: * 12 3 98 I4122 7.97 4a 8f , vol=263.9 ų 0.261, -5.634, 0.126, 0.033 [Pair 3/1474] vol=263.9 ų, spg=141, dims= 4.910 10.945: 2 WP choices. WP #1: spg=141, count=21, dof=1, n_wps=2, wyckoff=[['4b'], ['8e']] ID 7-5: * 12 3 141 I41/amd 7.97 4b 8e , vol=263.9 ų 0.985, -6.598, 0.005, 0.135 3.629, 0.999, 0.013, 0.0, 1.9s [best-energy-ok] ID 8-6: * 12 3 141 I41/amd 7.97 4b 8e , vol=263.9 ų 0.986, -6.595, 0.003, 0.228 3.612, 0.999, 0.013, 0.1, 2.5s [best-energy-ok] ID 9-10: * 12 3 141 I41/amd 7.97 4b 8e , vol=263.9 ų 0.986, -6.598, 0.005, 0.108 3.629, 0.999, 0.013, 0.0, 2.3s Metrics: Wr=3.6117, R2=0.9987, Chi2=0.0126, score=0.0508, accepted=True, E=-6.5945, dE=0.0039 Final refinement results: Wr=3.6117, R2=0.9987, Chi2=0.0126 Best structure saved to 0510/cifs/Match_OSm2_141.cif Accepted solution: spg=141, Wr=3.6117, R2=0.9987, Chi2=0.0126, score=0.0508, E=-6.5945, dE=0.0039, Good fit found for spg=141, but skipping early stop because only 9 structures have been explored WP #2: spg=141, count=1, dof=0, n_wps=2, wyckoff=[['4a'], ['8d']] ID 10-1: * 12 2 141 I41/amd 7.97 4a 8d , vol=263.9 ų 0.434, -3.883, 0.044, 0.000 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=141, Wr=3.6117, R2=0.9987, Chi2=0.0126, score=0.0508, E=-6.5945, dE=0.0039, Good fit found early: spg=141, R2=0.9987, Chi2=0.0126, dE_global=0.0039. Stopping search after pair 3/1474 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 47.7s 2) Structure inference: 1m 20.3s Total: 12m 07.9s Best solution: spg=141, Wr=3.6117, R2=0.9987, Chi2=0.0126, score=0.0508, E=-6.5945, dE=0.0039, Return best result in spg=141. Best inferred-SG score observed: 0.0508