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F3Pb_132
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF3Pb
Crystal Systemtetragonal
Input SG132
Solved SG132
R20.9991
Chi20.0133
Rwp/Wr3.015
Statusaccepted
Valid Structures11
Candidates666
Total Time16m 45.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs538
Refined Structures11
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
476 1 33 573.4 0.0708 184 22 3.757 8.934 8.448 7.597 477 1 33 573.4 0.0708 184 22 3.757 8.448 8.934 7.597 478 1 19 573.4 0.0708 184 22 3.757 8.934 8.448 7.597 479 1 33 573.4 0.0708 184 22 3.757 7.597 8.934 8.448 480 1 33 573.4 0.0708 184 22 3.757 7.597 8.448 8.934 481 2 62 489.5 0.0494 256 25 3.769 5.355 5.655 16.165 482 1 146 1163.9 0.0608 240 9 3.794 18.541 3.909 483 1 36 860.1 0.0891 220 10 3.816 7.008 6.554 18.725 484 1 36 860.1 0.0891 220 10 3.816 7.008 18.725 6.554 485 1 36 834.8 0.0392 244 19 3.842 7.334 4.787 23.780 486 1 36 860.1 0.0891 224 10 3.850 6.554 18.725 7.008 487 1 36 860.1 0.0891 224 10 3.850 6.554 7.008 18.725 488 2 62 489.5 0.0464 256 28 3.885 5.655 5.355 16.165 489 2 166 1061.8 0.0733 184 12 3.899 8.271 17.921 490 2 62 489.5 0.0578 256 24 3.937 16.165 5.655 5.355 491 1 62 860.1 0.0891 237 10 3.960 6.554 7.008 18.725 492 1 62 860.1 0.0891 237 10 3.960 18.725 7.008 6.554 493 1 63 1304.3 0.0601 185 12 4.001 10.653 9.304 13.158 494 1 62 860.1 0.0891 243 10 4.010 18.725 6.554 7.008 495 1 62 860.1 0.0891 243 10 4.010 7.008 6.554 18.725 496 1 62 883.5 0.0428 174 26 4.018 4.632 28.738 6.637 497 1 61 860.1 0.0891 248 10 4.051 6.554 18.725 7.008 498 1 61 860.1 0.0891 248 10 4.051 6.554 7.008 18.725 499 1 61 860.1 0.0891 248 10 4.051 18.725 6.554 7.008 500 1 61 860.1 0.0891 248 10 4.051 7.008 6.554 18.725 501 1 61 860.1 0.0891 248 10 4.051 18.725 7.008 6.554 502 1 61 860.1 0.0891 248 10 4.051 7.008 18.725 6.554 503 1 36 915.3 0.0332 300 18 4.071 3.949 29.479 7.862 504 3 62 583.0 0.0241 560 20 4.104 4.621 5.527 22.824 505 1 63 1304.3 0.0601 195 12 4.108 9.304 10.653 13.158 506 1 33 403.9 0.1080 184 27 4.119 10.780 4.042 9.269 507 1 36 903.8 0.0377 268 19 4.128 7.008 4.800 26.869 508 1 62 915.3 0.0332 309 18 4.132 29.479 7.862 3.949 509 1 61 915.3 0.0332 312 18 4.152 29.479 7.862 3.949 510 1 61 915.3 0.0332 312 18 4.152 3.949 29.479 7.862 511 1 61 915.3 0.0332 312 18 4.152 7.862 3.949 29.479 512 1 63 1304.3 0.0601 200 12 4.160 13.158 9.304 10.653 513 2 63 860.1 0.0891 274 10 4.258 6.554 18.725 7.008 514 2 63 860.1 0.0891 275 10 4.266 7.008 18.725 6.554 515 2 62 403.9 0.1080 199 27 4.284 10.780 9.269 4.042 516 1 62 915.3 0.0332 333 18 4.289 29.479 3.949 7.862 517 1 62 915.3 0.0332 333 18 4.289 7.862 3.949 29.479 518 1 63 1304.3 0.0601 215 12 4.314 13.158 10.653 9.304 519 1 146 1061.8 0.0733 232 12 4.378 8.271 17.921 520 1 62 655.8 0.1039 222 17 4.552 4.264 8.336 18.450 521 1 61 1222.9 0.0208 288 26 4.557 7.008 8.121 21.487 522 1 61 1222.9 0.0208 288 26 4.557 21.487 7.008 8.121 523 1 61 1222.9 0.0208 288 26 4.557 8.121 21.487 7.008 524 1 63 1304.3 0.0601 240 12 4.558 9.304 13.158 10.653 525 1 63 1304.3 0.0601 245 12 4.605 10.653 13.158 9.304 526 2 63 915.3 0.0332 391 18 4.648 3.949 29.479 7.862 527 1 62 655.8 0.1039 246 17 4.791 8.336 4.264 18.450 528 1 62 883.5 0.0302 318 28 4.896 28.738 4.632 6.637 529 2 165 753.9 0.0896 180 28 5.259 10.705 7.597 530 3 62 573.4 0.0708 364 22 5.284 7.597 8.934 8.448 531 3 62 573.4 0.0708 364 22 5.284 7.597 8.448 8.934 532 2 165 928.1 0.0504 257 26 5.344 7.586 18.621 533 3 62 573.4 0.0708 376 22 5.371 8.934 7.597 8.448 534 3 62 573.4 0.0708 376 22 5.371 8.448 7.597 8.934 535 1 62 942.1 0.0479 306 24 5.539 4.787 6.955 28.298 536 1 62 942.1 0.0479 318 24 5.646 6.955 4.787 28.298 537 2 63 1222.9 0.0516 345 18 6.020 21.487 7.008 8.121 538 2 63 993.2 0.0508 828 18 8.352 4.031 34.011 7.244 [Pair 1/538] vol=133.4 ų, spg=131, dims= 5.372 4.621: 1 WP choices. WP #1: spg=131, count=1, dof=1, n_wps=3, wyckoff=[['4l', '2f'], ['2d']] ID 1-1: * 8 3 131 P42/mmc 6.58 4l 2f 2d , vol=133.4 ų 0.970, -4.006, 0.056, 0.069 10.803, 0.988, 0.171, -2.9, 9.1s [best-energy-ok] ID 2-3: * 8 3 131 P42/mmc 6.58 4l 2f 2d , vol=133.4 ų 0.970, -4.005, 0.057, 0.148 10.755, 0.988, 0.169, -2.9, 2.3s [best-energy-ok] ID 3-4: * 8 3 131 P42/mmc 6.58 4l 2f 2d , vol=133.4 ų 0.970, -4.005, 0.057, 0.148 10.755, 0.988, 0.169, -2.9, 2.3s ID 4-5: * 8 3 131 P42/mmc 6.58 4l 2f 2d , vol=133.4 ų 0.970, -4.006, 0.056, 0.069 10.803, 0.988, 0.171, -2.9, 2.2s Metrics: Wr=10.7548, R2=0.9882, Chi2=0.1691, score=-2.8534, accepted=False, E=-4.0054, dE=0.0009 Final refinement results: Wr=10.7548, R2=0.9882, Chi2=0.1691 Best structure saved to 0510/cifs/Match_F3Pb_131.cif [Pair 2/538] vol=266.7 ų, spg=132, dims= 5.372 9.242: 1 WP choices. WP #1: spg=132, count=1, dof=3, n_wps=4, wyckoff=[['8o', '4j'], ['2d', '2a']] ID 5-3: * 16 5 132 P42/mcm 6.58 8o 4j 2d 2a , vol=266.7 ų 0.987, -4.384, 0.009, 0.302 3.015, 0.999, 0.013, 0.3, 2.5s [best-energy-ok] ID 6-4: * 16 5 132 P42/mcm 6.58 8o 4j 2d 2a , vol=266.7 ų 0.987, -4.417, 0.005, 0.334 3.015, 0.999, 0.013, 0.3, 2.5s ID 7-5: * 16 5 132 P42/mcm 6.58 8o 4j 2d 2a , vol=266.7 ų 0.987, -4.427, 0.003, 0.120 3.016, 0.999, 0.013, 0.3, 2.5s ID 8-12: * 16 5 132 P42/mcm 6.58 8o 4j 2d 2a , vol=266.7 ų 0.987, -4.384, 0.009, 0.302 3.015, 0.999, 0.013, 0.3, 2.8s ID 9-13: * 16 5 132 P42/mcm 6.58 8o 4j 2d 2a , vol=266.7 ų 0.987, -4.428, 0.001, 0.038 3.015, 0.999, 0.013, 0.3, 2.6s [best-energy-ok] ID 10-14: * 16 5 132 P42/mcm 6.58 8o 4j 2d 2a , vol=266.7 ų 0.987, -4.427, 0.002, 0.062 3.015, 0.999, 0.013, 0.3, 2.4s [best-energy-ok] ID 11-19: * 16 5 132 P42/mcm 6.58 8o 4j 2d 2a , vol=266.7 ų 0.987, -4.427, 0.003, 0.120 3.016, 0.999, 0.013, 0.3, 2.4s Metrics: Wr=3.0150, R2=0.9991, Chi2=0.0133, score=0.2900, accepted=True, E=-4.4270, dE=0.0008 Early stop: excellent solution found. Final refinement results: Wr=3.0150, R2=0.9991, Chi2=0.0133 Best structure saved to 0510/cifs/Match_F3Pb_132.cif Accepted solution: spg=132, Wr=3.0150, R2=0.9991, Chi2=0.0133, score=0.2900, E=-4.4270, dE=0.0008, Good fit found early: spg=132, R2=0.9991, Chi2=0.0133, dE_global=0.0008. Stopping search after pair 2/538 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 48.5s 2) Structure inference: 1m 56.6s Total: 16m 45.1s Best solution: spg=132, Wr=3.0150, R2=0.9991, Chi2=0.0133, score=0.2900, E=-4.4270, dE=0.0008, Return best result in spg=132. Best inferred-SG score observed: 0.2900