Back to search page
AgAuPm2_225
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
FormulaAgAuPm2
Crystal Systemcubic
Input SG225
Solved SG166
R20.9991
Chi20.0078
Rwp/Wr3.0547
Statusaccepted
Valid Structures10
Candidates2105
Total Time12m 05.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs546
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
489 1 31 249.9 0.0405 72 17 3.537 3.722 14.955 4.489 490 2 25 129.7 0.1309 64 15 3.621 4.788 3.151 8.598 491 1 59 631.9 0.0152 112 11 3.874 5.785 12.705 8.598 492 1 76 825.8 0.0009 312 30 3.908 5.265 29.796 493 2 164 653.5 0.0050 108 29 3.930 13.249 4.299 494 1 59 631.9 0.0152 116 11 3.943 8.598 5.785 12.705 495 5 59 222.2 0.0063 269 29 3.948 4.489 3.330 14.862 496 5 59 222.2 0.0063 270 29 3.956 3.330 4.489 14.862 497 1 18 218.9 0.1283 43 17 4.057 3.722 4.560 12.893 498 3 137 825.8 0.0009 350 30 4.139 5.265 29.796 499 1 59 631.9 0.0152 128 11 4.142 5.785 8.598 12.705 500 6 194 448.7 0.0162 80 29 4.469 7.770 8.581 501 2 113 825.8 0.0009 418 30 4.524 5.265 29.796 502 2 123 446.4 0.0573 30 30 4.600 5.886 12.885 503 2 100 178.7 0.1321 78 15 4.709 3.723 12.898 504 1 31 218.9 0.1283 60 17 4.792 4.560 3.722 12.893 505 1 31 218.9 0.1283 60 17 4.792 4.560 12.893 3.722 506 5 59 218.9 0.1283 61 17 4.832 12.893 4.560 3.722 507 1 31 218.9 0.1283 64 17 4.950 3.722 4.560 12.893 508 1 31 218.9 0.1283 64 17 4.950 3.722 12.893 4.560 509 5 59 218.9 0.1283 69 17 5.139 4.560 12.893 3.722 510 2 127 446.4 0.0573 40 30 5.312 5.886 12.885 511 13 51 222.2 0.0063 474 30 5.328 3.330 4.489 14.862 512 5 59 218.9 0.1283 79 17 5.499 12.893 3.722 4.560 513 2 164 448.7 0.0162 128 29 5.653 7.770 8.581 514 2 194 560.9 0.0256 98 21 5.692 5.376 22.411 515 13 51 249.9 0.0405 188 17 5.716 14.955 3.722 4.489 516 1 88 762.6 0.1287 28 15 5.768 6.752 16.726 517 5 59 218.9 0.1283 88 17 5.804 3.722 12.893 4.560 518 2 182 560.9 0.0256 118 21 6.246 5.376 22.411 519 2 164 756.2 0.0062 216 30 6.606 9.620 9.435 520 5 129 178.7 0.1321 156 15 6.660 3.723 12.898 521 7 123 178.7 0.1321 156 15 6.660 3.723 12.898 522 5 59 249.9 0.0405 269 17 6.837 4.489 3.722 14.955 523 5 59 249.9 0.0405 270 17 6.850 3.722 4.489 14.955 524 2 194 560.7 0.0347 112 21 6.868 4.964 26.273 525 2 191 601.8 0.1223 30 28 6.996 5.686 21.496 526 2 182 560.7 0.0347 128 21 7.342 4.964 26.273 527 13 51 218.9 0.1283 144 17 7.424 3.722 12.893 4.560 528 1 87 762.6 0.1287 48 15 7.552 6.752 16.726 529 13 51 218.9 0.1283 180 17 8.301 12.893 3.722 4.560 530 13 51 249.9 0.0405 474 17 9.076 3.722 4.489 14.955 531 2 185 560.9 0.0256 250 21 9.091 5.376 22.411 532 13 51 249.9 0.0405 478 17 9.114 4.489 3.722 14.955 533 5 59 218.9 0.1283 231 17 9.403 4.560 3.722 12.893 534 5 59 218.9 0.1283 232 17 9.424 3.722 4.560 12.893 535 1 119 762.6 0.1287 88 15 10.226 6.752 16.726 536 2 164 560.9 0.0256 328 21 10.413 5.376 22.411 537 2 185 560.7 0.0347 284 19 10.427 4.964 26.273 538 2 164 776.5 0.0324 168 25 10.467 17.899 2.799 539 3 122 762.6 0.1287 116 15 11.740 6.752 16.726 540 13 51 218.9 0.1283 408 17 12.497 3.722 4.560 12.893 541 13 51 218.9 0.1283 412 17 12.558 4.560 3.722 12.893 542 3 141 762.6 0.1287 134 15 12.618 6.752 16.726 543 2 164 560.7 0.0347 380 21 12.650 4.964 26.273 544 2 164 809.8 0.0244 536 25 17.040 5.437 31.634 545 2 164 770.5 0.0714 232 30 18.351 9.368 10.139 546 3 82 762.6 0.1287 312 15 19.254 6.752 16.726 [Pair 1/546] vol=412.4 ų, spg=225, dims= 7.443: 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 9.58 4b 4a 8c , vol=412.4 ų 0.987, -4.426, 0.006, 0.000 3.055, 0.999, 0.008, 0.3, 12.1s [best-energy-ok] Metrics: Wr=3.0547, R2=0.9991, Chi2=0.0078, score=0.2751, accepted=True, E=-4.4257, dE=0.0000 Final refinement results: Wr=3.0547, R2=0.9991, Chi2=0.0078 Best structure saved to 0510/cifs/Match_AgAuPm2_225.cif Accepted solution: spg=225, Wr=3.0547, R2=0.9991, Chi2=0.0078, score=0.2751, E=-4.4257, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/546] vol=412.4 ų, spg=216, dims= 7.443: 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 9.58 4d 4b 4c 4a , vol=412.4 ų 0.987, -4.144, 0.031, 0.000 4.268, 0.998, 0.015, -0.2, 1.9s [Pair 3/546] vol=309.4 ų, spg=166, dims= 5.263 12.898: 1 WP choices. WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['3a'], ['6c']] ID 3-3: * 12 3 166 R-3m 9.58 3b 3a 6c , vol=309.4 ų 0.987, -4.426, 0.006, 0.000 11.440, 0.987, 0.109, -3.1, 2.3s [best-energy-ok] ID 4-4: * 12 3 166 R-3m 9.58 3b 3a 6c , vol=309.4 ų 0.987, -4.426, 0.006, 0.000 11.440, 0.987, 0.109, -3.1, 2.8s ID 5-5: * 12 3 166 R-3m 9.58 3b 3a 6c , vol=309.4 ų 0.987, -4.417, 0.005, 0.430 3.211, 0.999, 0.009, 0.2, 3.0s [best-energy-ok] ID 6-6: * 12 3 166 R-3m 9.58 3b 3a 6c , vol=309.4 ų 0.987, -4.421, 0.006, 0.329 6.521, 0.996, 0.035, -1.1, 2.6s ID 7-7: * 12 3 166 R-3m 9.58 3b 3a 6c , vol=309.4 ų 0.506, -0.790, 0.039, 0.033 ID 8-10: * 12 3 166 R-3m 9.58 3b 3a 6c , vol=309.4 ų 0.506, -0.790, 0.039, 0.033 ID 9-11: * 12 3 166 R-3m 9.58 3b 3a 6c , vol=309.4 ų 0.987, -4.421, 0.006, 0.329 6.521, 0.996, 0.035, -1.1, 2.7s ID 10-12: * 12 3 166 R-3m 9.58 3b 3a 6c , vol=309.4 ų 0.987, -4.417, 0.005, 0.430 3.211, 0.999, 0.009, 0.2, 2.7s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.2113, R2=0.9990, Chi2=0.0086, score=0.2122, accepted=True, E=-4.4166, dE=0.0091 Early stop: excellent solution found. Final refinement results: Wr=3.2113, R2=0.9990, Chi2=0.0086 Best structure saved to 0510/cifs/Match_AgAuPm2_166.cif Accepted solution: spg=166, Wr=3.2113, R2=0.9990, Chi2=0.0086, score=0.2122, E=-4.4166, dE=0.0091, Good fit found early: spg=166, R2=0.9990, Chi2=0.0086, dE_global=0.0091. Stopping search after pair 3/546 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 34.3s 2) Structure inference: 1m 30.9s Total: 12m 05.3s Best solution: spg=225, Wr=3.0547, R2=0.9991, Chi2=0.0078, score=0.2751, E=-4.4257, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: 0.2751