Back to search page
AlMg_51
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaAlMg
Crystal Systemorthorhombic
Input SG51
Solved SG51
R20.9947
Chi20.0617
Rwp/Wr5.7723
Statusaccepted
Valid Structures24
Candidates1152
Total Time19m 08.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs615
Refined Structures19
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
589 2 176 998.2 0.0414 300 29 17.120 11.266 9.081 590 2 55 549.2 0.1634 406 13 17.483 11.295 18.156 2.678 591 2 55 549.2 0.1634 406 13 17.483 18.156 11.295 2.678 592 2 60 958.1 0.1250 338 11 17.522 10.715 4.674 19.131 593 2 60 958.1 0.1250 338 11 17.522 19.131 4.674 10.715 594 1 186 712.7 0.0816 336 22 17.594 6.160 21.690 595 2 176 838.4 0.0486 332 29 17.598 13.529 5.289 596 2 176 876.6 0.0377 396 29 17.767 16.367 3.779 597 2 176 926.7 0.0703 244 27 17.771 7.366 19.720 598 1 36 958.1 0.1250 348 11 17.780 4.674 10.715 19.131 599 1 36 958.1 0.1250 348 11 17.780 4.674 19.131 10.715 600 2 60 958.1 0.1250 350 11 17.831 4.674 10.715 19.131 601 2 60 958.1 0.1250 350 11 17.831 19.131 10.715 4.674 602 2 60 958.1 0.1250 368 11 18.283 10.715 19.131 4.674 603 2 60 958.1 0.1250 368 11 18.283 4.674 19.131 10.715 604 2 176 1116.5 0.0307 468 25 18.688 19.181 3.504 605 2 176 1134.1 0.0469 284 30 18.984 10.699 11.440 606 2 62 958.1 0.1250 408 11 19.251 4.674 10.715 19.131 607 2 62 958.1 0.1250 408 11 19.251 19.131 10.715 4.674 608 2 159 522.8 0.2667 180 27 19.541 10.795 5.180 609 2 176 1054.6 0.0698 264 30 20.692 9.745 12.823 610 2 176 1065.0 0.0480 356 30 20.774 14.958 5.496 611 2 62 958.1 0.1250 480 11 20.881 10.715 4.674 19.131 612 2 62 958.1 0.1250 480 11 20.881 19.131 4.674 10.715 613 5 62 676.7 0.0612 828 18 21.803 2.678 13.174 19.181 614 2 186 554.4 0.1971 270 30 22.976 8.178 9.574 615 1 186 696.4 0.2020 224 30 23.686 7.539 14.149 [Pair 1/615] vol=77.3 ų, spg=65, dims= 3.133 5.158 4.785: 2 WP choices. WP #1: spg=65, count=1, dof=0, n_wps=2, wyckoff=[['2a'], ['2d']] ID 1-1: * 4 3 65 Cmmm 2.20 2a 2d , vol=77.3 ų 0.479, -2.034, 0.071, 0.000 WP #2: spg=65, count=32, dof=0, n_wps=2, wyckoff=[['2c'], ['2a']] ID 2-1: * 4 3 65 Cmmm 2.20 2c 2a , vol=77.3 ų 0.800, -2.585, 0.005, 0.000 25.768, 0.894, 1.230, -9.2, 48.6s [best-energy-ok] Metrics: Wr=25.7680, R2=0.8936, Chi2=1.2298, score=-9.2128, accepted=False, E=-2.5855, dE=0.0000 Final refinement results: Wr=25.7680, R2=0.8936, Chi2=1.2298 Best structure saved to 0510/cifs/Match_AlMg_65.cif [Pair 2/615] vol=77.3 ų, spg=65, dims= 5.158 3.133 4.785: 2 WP choices. WP #1: spg=65, count=1, dof=0, n_wps=2, wyckoff=[['2a'], ['2d']] ID 3-1: * 4 3 65 Cmmm 2.20 2a 2d , vol=77.3 ų 0.479, -2.034, 0.071, 0.000 WP #2: spg=65, count=32, dof=0, n_wps=2, wyckoff=[['2c'], ['2a']] ID 4-1: * 4 3 65 Cmmm 2.20 2c 2a , vol=77.3 ų 0.800, -2.585, 0.005, 0.000 25.768, 0.894, 1.230, -9.2, 36.5s [best-energy-ok] Metrics: Wr=25.7680, R2=0.8936, Chi2=1.2298, score=-9.2128, accepted=False, E=-2.5855, dE=0.0000 Final refinement results: Wr=25.7680, R2=0.8936, Chi2=1.2298 Best structure saved to 0510/cifs/Match_AlMg_65.cif [Pair 3/615] vol=77.3 ų, spg=51, dims= 5.158 4.786 3.133: 1 WP choices. WP #1: spg=51, count=25, dof=2, n_wps=2, wyckoff=[['2f'], ['2e']] ID 5-1: * 4 5 51 Pmma 2.20 2f 2e , vol=77.3 ų 0.801, -2.585, 0.005, 0.071 28.296, 0.872, 1.483, -10.3, 5.6s [best-energy-ok] ID 6-2: * 4 5 51 Pmma 2.20 2f 2e , vol=77.3 ų 0.800, -2.586, 0.005, 0.010 42.142, 0.715, 3.289, -16.4, 3.4s ID 7-3: * 4 5 51 Pmma 2.20 2f 2e , vol=77.3 ų 0.800, -2.585, 0.005, 0.075 40.377, 0.739, 3.019, -15.6, 3.3s ID 8-4: * 4 5 51 Pmma 2.20 2f 2e , vol=77.3 ų 0.444, -1.798, 0.107, 0.000 ID 9-6: * 4 5 51 Pmma 2.20 2f 2e , vol=77.3 ų 0.800, -2.586, 0.005, 0.010 42.142, 0.715, 3.289, -16.4, 3.1s Metrics: Wr=28.2964, R2=0.8717, Chi2=1.4829, score=-10.3076, accepted=False, E=-2.5846, dE=0.0010 Final refinement results: Wr=28.2964, R2=0.8717, Chi2=1.4829 Best structure saved to 0510/cifs/Match_AlMg_51.cif [Pair 4/615] vol=77.3 ų, spg=38, dims= 4.786 5.158 3.133: 1 WP choices. WP #1: spg=38, count=3, dof=2, n_wps=2, wyckoff=[['2b'], ['2a']] ID 10-1: * 4 5 38 Amm2 2.20 2b 2a , vol=77.3 ų 0.800, -2.585, 0.005, 0.065 53.084, 0.548, 5.219, -21.5, 3.7s [best-energy-ok] ID 11-2: * 4 5 38 Amm2 2.20 2b 2a , vol=77.3 ų 0.800, -2.585, 0.005, 0.065 53.084, 0.548, 5.219, -21.5, 3.7s ID 12-3: * 4 5 38 Amm2 2.20 2b 2a , vol=77.3 ų 0.800, -2.585, 0.005, 0.065 53.084, 0.548, 5.219, -21.5, 3.6s ID 13-4: * 4 5 38 Amm2 2.20 2b 2a , vol=77.3 ų 0.478, -2.035, 0.071, 0.000 ID 14-5: * 4 5 38 Amm2 2.20 2b 2a , vol=77.3 ų 0.478, -2.035, 0.071, 0.000 ID 15-6: * 4 5 38 Amm2 2.20 2b 2a , vol=77.3 ų 0.800, -2.585, 0.005, 0.065 28.512, 0.870, 1.506, -10.4, 3.4s [best-energy-ok] Metrics: Wr=28.5122, R2=0.8697, Chi2=1.5056, score=-10.4014, accepted=False, E=-2.5851, dE=0.0005 Final refinement results: Wr=28.5122, R2=0.8697, Chi2=1.5056 Best structure saved to 0510/cifs/Match_AlMg_38.cif [Pair 5/615] vol=77.3 ų, spg=51, dims= 4.786 3.133 5.158: 1 WP choices. WP #1: spg=51, count=25, dof=2, n_wps=2, wyckoff=[['2f'], ['2e']] ID 16-1: * 4 5 51 Pmma 2.20 2f 2e , vol=77.3 ų 0.878, -2.658, 0.001, 0.192 5.773, 0.995, 0.062, -0.8, 1.5s [best-energy-ok] ID 17-2: * 4 5 51 Pmma 2.20 2f 2e , vol=77.3 ų 0.880, -2.659, 0.001, 0.135 5.773, 0.995, 0.062, -0.8, 1.5s ID 18-3: * 4 5 51 Pmma 2.20 2f 2e , vol=77.3 ų 0.880, -2.659, 0.002, 0.091 5.772, 0.995, 0.062, -0.8, 1.7s [best-energy-ok] ID 19-4: * 4 5 51 Pmma 2.20 2f 2e , vol=77.3 ų 0.879, -2.659, 0.002, 0.121 5.773, 0.995, 0.062, -0.8, 1.6s ID 20-5: * 4 5 51 Pmma 2.20 2f 2e , vol=77.3 ų 0.879, -2.659, 0.001, 0.099 5.773, 0.995, 0.062, -0.8, 1.7s ID 21-6: * 4 5 51 Pmma 2.20 2f 2e , vol=77.3 ų 0.878, -2.658, 0.002, 0.141 5.773, 0.995, 0.062, -0.8, 1.6s ID 22-7: * 4 5 51 Pmma 2.20 2f 2e , vol=77.3 ų 0.880, -2.660, 0.001, 0.070 5.773, 0.995, 0.062, -0.8, 1.6s ID 23-8: * 4 5 51 Pmma 2.20 2f 2e , vol=77.3 ų 0.801, -2.601, 0.006, 0.074 5.802, 0.995, 0.062, -0.8, 3.3s ID 24-9: * 4 5 51 Pmma 2.20 2f 2e , vol=77.3 ų 0.880, -2.659, 0.001, 0.090 5.772, 0.995, 0.062, -0.8, 1.9s Metrics: Wr=5.7723, R2=0.9947, Chi2=0.0617, score=-0.8293, accepted=True, E=-2.6590, dE=0.0006 Early stop: excellent solution found. Final refinement results: Wr=5.7723, R2=0.9947, Chi2=0.0617 Best structure saved to 0510/cifs/Match_AlMg_51.cif Accepted solution: spg=51, Wr=5.7723, R2=0.9947, Chi2=0.0617, score=-0.8293, E=-2.6590, dE=0.0006, Good fit found early: spg=51, R2=0.9947, Chi2=0.0617, dE_global=0.0006. Stopping search after pair 5/615 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 56.2s 2) Structure inference: 4m 12.6s Total: 19m 08.8s Best solution: spg=51, Wr=5.7723, R2=0.9947, Chi2=0.0617, score=-0.8293, E=-2.6590, dE=0.0006, Return best result in spg=51. Best inferred-SG score observed: -0.8293