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B2LaRh3_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2LaRh3
Crystal Systemhexagonal
Input SG191
Solved SG164
R20.9988
Chi20.0172
Rwp/Wr3.4908
Statusaccepted
Valid Structures10
Candidates1400
Total Time13m 46.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs699
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
650 1 59 511.4 0.0313 270 10 7.747 4.799 5.253 20.287 651 2 26 169.8 0.0760 158 27 7.768 4.441 3.257 11.740 652 2 58 340.9 0.0305 188 24 7.873 5.253 13.525 4.799 653 2 58 340.9 0.0305 188 24 7.873 13.525 5.253 4.799 654 2 38 511.4 0.0313 289 10 8.015 5.253 20.287 4.799 655 1 59 531.8 0.0193 192 23 8.106 3.813 12.833 10.867 656 1 31 340.9 0.0305 204 24 8.201 5.253 4.799 13.525 657 1 31 340.9 0.0305 204 24 8.201 5.253 13.525 4.799 658 2 38 511.4 0.0313 305 10 8.234 4.799 20.287 5.253 659 1 59 531.8 0.0193 204 23 8.356 3.813 10.867 12.833 660 1 31 340.9 0.0305 216 24 8.439 4.799 5.253 13.525 661 1 31 340.9 0.0305 216 24 8.439 4.799 13.525 5.253 662 1 107 675.1 0.0789 86 14 8.491 13.569 3.667 663 1 88 1486.7 0.0097 204 15 8.663 9.598 16.137 664 2 38 514.5 0.0118 316 25 8.742 8.296 5.253 11.808 665 3 57 340.9 0.0305 241 24 8.914 4.799 13.525 5.253 666 1 146 478.4 0.1280 200 6 9.038 4.814 23.834 667 3 55 340.9 0.0305 253 24 9.133 4.799 13.525 5.253 668 3 55 340.9 0.0305 253 24 9.133 13.525 4.799 5.253 669 4 38 340.9 0.0305 256 24 9.187 13.525 5.253 4.799 670 3 57 340.9 0.0305 259 24 9.241 5.253 13.525 4.799 671 1 88 1321.3 0.0140 186 16 9.320 11.733 9.598 672 3 55 340.9 0.0305 264 24 9.330 5.253 13.525 4.799 673 3 55 340.9 0.0305 264 24 9.330 13.525 5.253 4.799 674 4 38 340.9 0.0305 277 24 9.557 13.525 4.799 5.253 675 3 57 340.9 0.0305 286 24 9.711 13.525 4.799 5.253 676 2 38 531.8 0.0278 213 23 9.878 12.833 10.867 3.813 677 3 57 340.9 0.0305 299 24 9.929 13.525 5.253 4.799 678 2 88 675.1 0.0789 119 14 9.988 13.569 3.667 679 1 88 1286.9 0.0187 192 15 10.180 8.741 16.844 680 2 38 511.4 0.0313 481 10 10.340 5.253 4.799 20.287 681 2 38 511.4 0.0313 485 10 10.383 4.799 5.253 20.287 682 6 62 340.9 0.0305 330 24 10.431 4.799 13.525 5.253 683 6 62 340.9 0.0305 330 24 10.431 5.253 13.525 4.799 684 2 38 531.8 0.0278 297 23 11.664 12.833 3.813 10.867 685 1 59 498.3 0.0886 204 14 11.768 6.277 30.115 2.636 686 1 82 675.1 0.0789 174 14 12.077 13.569 3.667 687 1 79 675.1 0.0789 174 14 12.077 13.569 3.667 688 6 62 340.9 0.0305 506 24 12.916 4.799 5.253 13.525 689 6 62 340.9 0.0305 506 24 12.916 13.525 5.253 4.799 690 1 59 498.3 0.0886 252 14 13.080 2.636 30.115 6.277 691 6 62 340.9 0.0305 528 24 13.194 5.253 4.799 13.525 692 6 62 340.9 0.0305 528 24 13.194 13.525 4.799 5.253 693 1 159 525.3 0.0891 154 24 13.588 13.897 3.141 694 1 59 498.3 0.0886 372 14 15.892 6.277 2.636 30.115 695 1 59 498.3 0.0886 396 14 16.396 2.636 6.277 30.115 696 1 175 1053.7 0.0250 286 28 16.985 13.066 7.127 697 1 110 1425.5 0.0918 246 11 19.828 19.140 3.891 698 1 88 1390.8 0.0842 192 16 19.897 12.480 8.929 699 1 88 1425.5 0.0918 246 17 24.284 19.140 3.891 [Pair 1/699] vol=83.5 ų, spg=191, dims= 5.541 3.138: 2 WP choices. WP #1: spg=191, count=4, dof=0, n_wps=3, wyckoff=[['2d'], ['1a'], ['3f']] ID 1-1: * 6 2 191 P6/mmm 9.34 2d 1a 3f , vol=83.5 ų 0.628, -7.191, 0.027, 0.000 WP #2: spg=191, count=22, dof=0, n_wps=3, wyckoff=[['2d'], ['1b'], ['3f']] ID 2-1: * 6 2 191 P6/mmm 9.34 2d 1b 3f , vol=83.5 ų 0.985, -7.394, 0.001, 0.000 3.491, 0.999, 0.017, 0.1, 8.4s [best-energy-ok] Metrics: Wr=3.4908, R2=0.9988, Chi2=0.0172, score=0.0984, accepted=True, E=-7.3936, dE=0.0000 Final refinement results: Wr=3.4908, R2=0.9988, Chi2=0.0172 Best structure saved to 0510/cifs/Match_B2LaRh3_191.cif Accepted solution: spg=191, Wr=3.4908, R2=0.9988, Chi2=0.0172, score=0.0984, E=-7.3936, dE=0.0000, Good fit found for spg=191, but skipping early stop because only 2 structures have been explored [Pair 2/699] vol=83.5 ų, spg=183, dims= 5.541 3.138: 1 WP choices. WP #1: spg=183, count=1, dof=3, n_wps=3, wyckoff=[['2b'], ['1a'], ['3c']] ID 3-1: * 6 5 183 P6mm 9.34 2b 1a 3c , vol=83.5 ų 0.985, -7.393, 0.001, 0.070 3.515, 0.999, 0.017, 0.1, 1.5s [best-energy-ok] ID 4-2: * 6 5 183 P6mm 9.34 2b 1a 3c , vol=83.5 ų 0.985, -7.393, 0.001, 0.079 3.498, 0.999, 0.017, 0.1, 1.5s [best-energy-ok] ID 5-3: * 6 5 183 P6mm 9.34 2b 1a 3c , vol=83.5 ų 0.985, -7.393, 0.001, 0.066 3.796, 0.999, 0.020, -0.0, 1.3s ID 6-4: * 6 5 183 P6mm 9.34 2b 1a 3c , vol=83.5 ų 0.985, -7.393, 0.001, 0.067 3.496, 0.999, 0.017, 0.1, 1.3s [best-energy-ok] ID 7-6: * 6 5 183 P6mm 9.34 2b 1a 3c , vol=83.5 ų 0.985, -7.393, 0.001, 0.066 3.510, 0.999, 0.017, 0.1, 1.4s ID 8-7: * 6 5 183 P6mm 9.34 2b 1a 3c , vol=83.5 ų 0.985, -7.393, 0.001, 0.079 3.514, 0.999, 0.017, 0.1, 1.5s ID 9-8: * 6 5 183 P6mm 9.34 2b 1a 3c , vol=83.5 ų 0.985, -7.393, 0.001, 0.070 3.496, 0.999, 0.017, 0.1, 1.6s [best-energy-ok] Metrics: Wr=3.4957, R2=0.9987, Chi2=0.0172, score=0.0964, accepted=True, E=-7.3934, dE=0.0002 Final refinement results: Wr=3.4957, R2=0.9987, Chi2=0.0172 Best structure saved to 0510/cifs/Match_B2LaRh3_183.cif Accepted solution: spg=183, Wr=3.4957, R2=0.9987, Chi2=0.0172, score=0.0964, E=-7.3934, dE=0.0002, Good fit found for spg=183, but skipping early stop because only 9 structures have been explored [Pair 3/699] vol=83.5 ų, spg=164, dims= 5.541 3.138: 2 WP choices. WP #1: spg=164, count=9, dof=2, n_wps=4, wyckoff=[['2d'], ['1b'], ['2d', '1a']] WP #2: spg=164, count=5, dof=1, n_wps=3, wyckoff=[['2d'], ['1b'], ['3e']] ID 10-1: * 6 3 164 P-3m1 9.34 2d 1b 3e , vol=83.5 ų 0.985, -7.393, 0.001, 0.079 3.501, 0.999, 0.017, 0.1, 1.4s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.5012, R2=0.9987, Chi2=0.0173, score=0.0942, accepted=True, E=-7.3935, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.5012, R2=0.9987, Chi2=0.0173 Best structure saved to 0510/cifs/Match_B2LaRh3_164.cif Accepted solution: spg=164, Wr=3.5012, R2=0.9987, Chi2=0.0173, score=0.0942, E=-7.3935, dE=0.0001, Good fit found early: spg=164, R2=0.9987, Chi2=0.0173, dE_global=0.0001. Stopping search after pair 3/699 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 25.9s 2) Structure inference: 1m 20.8s Total: 13m 46.7s Best solution: spg=191, Wr=3.4908, R2=0.9988, Chi2=0.0172, score=0.0984, E=-7.3936, dE=0.0000, Return best result in spg=191. Best inferred-SG score observed: 0.0984