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LaRh3Si2_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLaRh3Si2
Crystal Systemhexagonal
Input SG191
Solved SG164
R20.9991
Chi20.0199
Rwp/Wr2.9842
Statusaccepted
Valid Structures10
Candidates1465
Total Time14m 02.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs663
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
614 2 65 647.3 0.0543 138 10 7.786 11.291 9.736 5.888 615 2 38 596.3 0.0200 313 11 7.888 5.428 11.266 9.752 616 2 65 647.3 0.0543 142 10 7.898 9.736 11.291 5.888 617 2 38 596.3 0.0200 321 11 7.989 9.752 5.428 11.266 618 1 59 599.3 0.0183 282 14 8.087 3.087 9.775 19.859 619 2 38 596.3 0.0200 337 11 8.185 5.428 9.752 11.266 620 1 59 647.3 0.0543 162 10 8.436 9.736 5.888 11.291 621 1 59 647.3 0.0543 174 10 8.743 5.888 11.291 9.736 622 3 57 403.3 0.0156 272 30 8.786 5.645 14.674 4.868 623 3 55 403.3 0.0156 278 30 8.882 5.645 14.674 4.868 624 3 55 403.3 0.0156 278 30 8.882 14.674 5.645 4.868 625 3 36 403.3 0.0401 272 14 8.919 5.645 4.868 14.674 626 1 59 647.3 0.0543 186 10 9.040 5.888 9.736 11.291 627 11 63 403.3 0.0401 281 14 9.066 5.645 4.868 14.674 628 6 62 403.3 0.0072 556 29 9.076 5.645 4.868 14.674 629 4 38 408.3 0.0140 647 14 9.080 2.823 7.373 19.617 630 1 59 586.8 0.0825 150 10 9.134 11.215 21.402 2.445 631 1 159 639.5 0.0278 186 19 9.265 17.009 2.553 632 6 62 403.3 0.0155 336 27 9.268 4.868 14.674 5.645 633 2 38 646.6 0.0423 264 9 9.285 9.783 8.965 7.373 634 2 38 646.6 0.0423 268 9 9.355 8.965 9.783 7.373 635 6 62 403.3 0.0151 556 17 9.450 14.674 4.868 5.645 636 3 57 403.3 0.0156 317 30 9.485 14.674 5.645 4.868 637 2 38 646.6 0.0423 276 9 9.494 9.783 7.373 8.965 638 6 62 403.3 0.0084 534 30 9.614 4.868 5.645 14.674 639 2 38 646.6 0.0423 284 9 9.630 7.373 9.783 8.965 640 1 59 566.8 0.0332 174 22 9.710 4.847 19.859 5.888 641 2 38 646.6 0.0423 292 9 9.765 8.965 7.373 9.783 642 4 38 403.3 0.0193 493 17 9.815 4.868 5.645 14.674 643 2 38 646.6 0.0423 296 9 9.831 7.373 8.965 9.783 644 2 38 647.3 0.0543 241 10 10.290 11.291 9.736 5.888 645 11 63 403.3 0.0193 621 15 10.386 5.645 14.674 4.868 646 1 92 827.1 0.0221 207 20 10.388 16.488 3.043 647 2 38 647.3 0.0543 249 10 10.459 9.736 11.291 5.888 648 1 92 781.4 0.0203 167 30 10.666 6.339 19.447 649 2 65 586.8 0.0825 214 10 10.909 21.402 11.215 2.445 650 2 38 647.3 0.0543 289 10 11.268 11.291 5.888 9.736 651 2 65 586.8 0.0825 234 10 11.408 11.215 21.402 2.445 652 2 38 647.3 0.0543 313 10 11.726 5.888 11.291 9.736 653 2 38 647.3 0.0543 321 10 11.875 9.736 5.888 11.291 654 2 38 647.3 0.0543 337 10 12.168 5.888 9.736 11.291 655 2 38 566.8 0.0332 280 22 12.318 5.888 19.859 4.847 656 1 175 1226.5 0.0156 264 29 14.847 12.437 9.156 657 2 38 586.8 0.0825 430 10 15.464 2.445 21.402 11.215 658 2 38 566.8 0.0332 460 22 15.788 5.888 4.847 19.859 659 1 175 1227.0 0.0140 352 28 16.161 16.944 4.935 660 1 175 1140.8 0.0236 242 30 16.451 11.263 10.384 661 2 38 586.8 0.0825 550 10 17.489 2.445 11.215 21.402 662 1 175 1229.1 0.0452 198 30 20.040 9.810 14.747 663 1 175 1276.4 0.0540 264 29 24.913 12.106 10.057 [Pair 1/663] vol=101.7 ų, spg=191, dims= 5.645 3.686: 2 WP choices. WP #1: spg=191, count=4, dof=0, n_wps=3, wyckoff=[['1a'], ['3f'], ['2d']] ID 1-1: * 6 2 191 P6/mmm 8.22 1a 3f 2d , vol=101.7 ų 0.562, -7.163, 0.030, 0.000 WP #2: spg=191, count=22, dof=0, n_wps=3, wyckoff=[['1b'], ['3f'], ['2d']] ID 2-1: * 6 2 191 P6/mmm 8.22 1b 3f 2d , vol=101.7 ų 0.985, -7.355, 0.003, 0.000 2.992, 0.999, 0.020, 0.3, 9.1s [best-energy-ok] Metrics: Wr=2.9923, R2=0.9991, Chi2=0.0200, score=0.2977, accepted=True, E=-7.3551, dE=0.0000 Final refinement results: Wr=2.9923, R2=0.9991, Chi2=0.0200 Best structure saved to 0510/cifs/Match_LaRh3Si2_191.cif Accepted solution: spg=191, Wr=2.9923, R2=0.9991, Chi2=0.0200, score=0.2977, E=-7.3551, dE=0.0000, Good fit found for spg=191, but skipping early stop because only 2 structures have been explored [Pair 2/663] vol=101.7 ų, spg=183, dims= 5.645 3.686: 1 WP choices. WP #1: spg=183, count=1, dof=3, n_wps=3, wyckoff=[['1a'], ['3c'], ['2b']] ID 3-1: * 6 5 183 P6mm 8.22 1a 3c 2b , vol=101.7 ų 0.985, -7.355, 0.003, 0.080 2.987, 0.999, 0.020, 0.3, 2.5s [best-energy-ok] ID 4-2: * 6 5 183 P6mm 8.22 1a 3c 2b , vol=101.7 ų 0.985, -7.354, 0.004, 0.082 2.985, 0.999, 0.020, 0.3, 2.8s [best-energy-ok] ID 5-3: * 6 5 183 P6mm 8.22 1a 3c 2b , vol=101.7 ų 0.985, -7.353, 0.005, 0.135 2.985, 0.999, 0.020, 0.3, 2.6s ID 6-4: * 6 5 183 P6mm 8.22 1a 3c 2b , vol=101.7 ų 0.985, -7.355, 0.003, 0.061 2.984, 0.999, 0.020, 0.3, 2.2s [best-energy-ok] ID 7-6: * 6 5 183 P6mm 8.22 1a 3c 2b , vol=101.7 ų 0.985, -7.353, 0.005, 0.135 2.990, 0.999, 0.020, 0.3, 2.1s ID 8-7: * 6 5 183 P6mm 8.22 1a 3c 2b , vol=101.7 ų 0.985, -7.354, 0.004, 0.082 2.987, 0.999, 0.020, 0.3, 2.4s ID 9-8: * 6 5 183 P6mm 8.22 1a 3c 2b , vol=101.7 ų 0.985, -7.355, 0.003, 0.080 3.003, 0.999, 0.020, 0.3, 2.3s Metrics: Wr=2.9842, R2=0.9991, Chi2=0.0199, score=0.3010, accepted=True, E=-7.3548, dE=0.0002 Final refinement results: Wr=2.9842, R2=0.9991, Chi2=0.0199 Best structure saved to 0510/cifs/Match_LaRh3Si2_183.cif Accepted solution: spg=183, Wr=2.9842, R2=0.9991, Chi2=0.0199, score=0.3010, E=-7.3548, dE=0.0002, Good fit found for spg=183, but skipping early stop because only 9 structures have been explored [Pair 3/663] vol=101.7 ų, spg=164, dims= 5.645 3.686: 2 WP choices. WP #1: spg=164, count=9, dof=2, n_wps=4, wyckoff=[['1b'], ['2d', '1a'], ['2d']] WP #2: spg=164, count=5, dof=1, n_wps=3, wyckoff=[['1b'], ['3e'], ['2d']] ID 10-1: * 6 3 164 P-3m1 8.22 1b 3e 2d , vol=101.7 ų 0.985, -7.355, 0.003, 0.099 3.000, 0.999, 0.020, 0.3, 2.4s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.0000, R2=0.9991, Chi2=0.0201, score=0.2946, accepted=True, E=-7.3550, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.0000, R2=0.9991, Chi2=0.0201 Best structure saved to 0510/cifs/Match_LaRh3Si2_164.cif Accepted solution: spg=164, Wr=3.0000, R2=0.9991, Chi2=0.0201, score=0.2946, E=-7.3550, dE=0.0001, Good fit found early: spg=164, R2=0.9991, Chi2=0.0201, dE_global=0.0001. Stopping search after pair 3/663 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 30.8s 2) Structure inference: 1m 32.0s Total: 14m 02.8s Best solution: spg=183, Wr=2.9842, R2=0.9991, Chi2=0.0199, score=0.3010, E=-7.3548, dE=0.0002, Return best result in spg=183. Best inferred-SG score observed: 0.3010