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AlGaPm2_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAlGaPm2
Crystal Systemcubic
Input SG225
Solved SG139
R20.9983
Chi20.0171
Rwp/Wr4.1398
Statusaccepted
Valid Structures10
Candidates1783
Total Time11m 11.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs499
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
464 1 154 270.7 0.0750 33 20 3.093 7.385 5.733 465 1 152 270.7 0.0750 33 20 3.093 7.385 5.733 466 1 31 232.8 0.0517 44 24 3.114 7.387 8.533 3.693 467 13 51 175.7 0.0242 338 7 3.131 2.279 7.359 10.473 468 4 26 436.5 0.0012 552 22 3.174 6.605 4.455 14.837 469 13 51 175.7 0.0242 358 7 3.222 7.359 2.279 10.473 470 1 31 232.8 0.0517 60 23 3.562 3.693 7.387 8.533 471 1 31 232.8 0.0517 60 24 3.636 3.693 8.533 7.387 472 13 51 232.8 0.0517 127 11 3.665 7.387 8.533 3.693 473 13 51 244.1 0.0214 188 15 3.704 14.837 3.693 4.455 474 13 51 232.8 0.0517 131 11 3.722 8.533 7.387 3.693 475 3 26 244.1 0.0214 216 15 3.970 3.693 4.455 14.837 476 3 26 244.1 0.0214 216 15 3.970 3.693 14.837 4.455 477 2 123 349.2 0.0794 30 29 4.096 5.222 12.803 478 3 164 270.7 0.0750 59 20 4.136 7.385 5.733 479 3 26 232.8 0.0517 180 11 4.363 3.693 7.387 8.533 480 3 26 232.8 0.0517 180 11 4.363 3.693 8.533 7.387 481 13 51 175.7 0.0295 239 20 4.616 2.279 10.473 7.359 482 4 26 424.1 0.0134 500 7 4.677 10.440 14.811 2.743 483 2 127 349.2 0.0794 40 29 4.730 5.222 12.803 484 7 123 174.6 0.0794 156 15 4.824 3.693 12.803 485 13 51 175.7 0.0295 271 20 4.916 10.473 2.279 7.359 486 13 51 232.8 0.0517 263 11 5.274 8.533 3.693 7.387 487 3 26 232.8 0.0517 120 26 5.343 8.533 7.387 3.693 488 5 59 232.8 0.0517 136 23 5.363 8.533 3.693 7.387 489 5 59 232.8 0.0517 141 23 5.460 3.693 8.533 7.387 490 13 51 232.8 0.0517 292 11 5.557 7.387 3.693 8.533 491 4 26 424.1 0.0134 724 7 5.628 2.743 10.440 14.811 492 4 26 424.1 0.0134 724 7 5.628 2.743 14.811 10.440 493 5 59 232.8 0.0517 155 24 5.844 7.387 3.693 8.533 494 13 51 244.1 0.0214 478 15 5.906 4.455 3.693 14.837 495 5 59 232.8 0.0517 159 24 5.919 3.693 7.387 8.533 496 3 156 270.7 0.0750 180 20 7.224 7.385 5.733 497 13 51 232.8 0.0517 243 26 7.603 3.693 8.533 7.387 498 13 51 232.8 0.0517 276 26 8.104 3.693 7.387 8.533 499 2 164 811.0 0.0150 328 28 10.423 7.388 17.157 [Pair 1/499] vol=403.0 ų, spg=225, dims= 7.386: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['4a'], ['8c']] ID 1-1: * 16 1 225 Fm-3m 6.37 4b 4a 8c , vol=403.0 ų 0.985, -4.517, 0.003, 0.000 4.140, 0.998, 0.017, -0.2, 11.8s [best-energy-ok] Metrics: Wr=4.1398, R2=0.9983, Chi2=0.0171, score=-0.1619, accepted=True, E=-4.5174, dE=0.0000 Final refinement results: Wr=4.1398, R2=0.9983, Chi2=0.0171 Best structure saved to 0510/cifs/Match_AlGaPm2_225.cif Accepted solution: spg=225, Wr=4.1398, R2=0.9983, Chi2=0.0171, score=-0.1619, E=-4.5174, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/499] vol=403.0 ų, spg=216, dims= 7.386: 1 WP choices. WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4b'], ['4c', '4a']] ID 2-1: * 16 1 216 F-43m 6.37 4d 4b 4c 4a , vol=403.0 ų 0.912, -4.334, 0.028, 0.000 21.146, 0.955, 0.445, -7.1, 5.3s [Pair 3/499] vol=100.8 ų, spg=47, dims= 5.225 7.386 2.611: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']] ID 3-1: * 4 3 47 Pmmm 6.37 1g 1d 1f 1a , vol=100.8 ų 0.494, -3.651, 0.064, 0.000 [Pair 4/499] vol=100.8 ų, spg=47, dims= 7.386 5.225 2.611: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']] ID 4-1: * 4 3 47 Pmmm 6.37 1g 1d 1f 1a , vol=100.8 ų 0.494, -3.651, 0.064, 0.000 [Pair 5/499] vol=201.5 ų, spg=139, dims= 5.222 7.388: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['2b'], ['4e']] ID 5-6: * 8 3 139 I4/mmm 6.37 2a 2b 4e , vol=201.5 ų 0.564, -1.136, 0.112, 0.128 ID 6-7: * 8 3 139 I4/mmm 6.37 2a 2b 4e , vol=201.5 ų 0.564, -1.136, 0.112, 0.128 WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['4d']] ID 7-1: * 8 2 139 I4/mmm 6.37 2b 2a 4d , vol=201.5 ų 0.985, -4.517, 0.003, 0.000 4.145, 0.998, 0.017, -0.2, 1.6s [best-energy-ok] Metrics: Wr=4.1447, R2=0.9983, Chi2=0.0171, score=-0.1639, accepted=True, E=-4.5174, dE=0.0000 Final refinement results: Wr=4.1447, R2=0.9983, Chi2=0.0171 Best structure saved to 0510/cifs/Match_AlGaPm2_139.cif Accepted solution: spg=139, Wr=4.1447, R2=0.9983, Chi2=0.0171, score=-0.1639, E=-4.5174, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 7 structures have been explored [Pair 6/499] vol=100.8 ų, spg=25, dims= 5.225 7.386 2.611: 2 WP choices. WP #1: spg=25, count=1, dof=4, n_wps=4, wyckoff=[['1c'], ['1b'], ['1d', '1a']] ID 8-1: * 4 7 25 Pmm2 6.37 1c 1b 1d 1a , vol=100.8 ų 0.663, -3.460, 0.068, 0.000 ID 9-2: * 4 7 25 Pmm2 6.37 1c 1b 1d 1a , vol=100.8 ų 0.487, -3.274, 0.070, 0.000 ID 10-3: * 4 7 25 Pmm2 6.37 1c 1b 1d 1a , vol=100.8 ų 0.480, -3.637, 0.070, 0.000 Early stop triggered after 10 local / 10 global structures; terminating current WP search. 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: 9m 49.4s 2) Structure inference: 1m 22.2s Total: 11m 11.7s Best solution: spg=225, Wr=4.1398, R2=0.9983, Chi2=0.0171, score=-0.1619, E=-4.5174, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: -0.1619