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AlFe2Mn_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAlFe2Mn
Crystal Systemcubic
Input SG225
Solved SG17
R20.9951
Chi20.0396
Rwp/Wr6.8996
Statusaccepted
Valid Structures11
Candidates1537
Total Time13m 06.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs545
Refined Structures11
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
476 2 47 221.7 0.0034 84 16 2.018 5.673 3.426 11.410 477 1 144 338.9 0.0006 224 16 2.052 13.124 2.272 478 2 47 221.7 0.0034 96 16 2.157 3.426 11.410 5.673 479 2 47 221.7 0.0034 96 16 2.157 3.426 5.673 11.410 480 1 142 649.3 0.0049 52 7 2.158 12.714 4.017 481 2 167 764.3 0.0010 154 7 2.172 19.685 2.277 482 1 161 764.3 0.0010 160 7 2.214 19.685 2.277 483 1 148 764.3 0.0010 160 7 2.214 19.685 2.277 484 1 92 336.0 0.0019 84 24 2.411 9.826 3.481 485 1 86 336.0 0.0019 84 24 2.411 9.826 3.481 486 2 164 449.2 0.0004 240 25 2.623 6.559 12.057 487 2 107 844.7 0.0003 330 14 2.625 11.346 6.562 488 1 166 752.8 0.0034 76 10 2.844 16.045 3.376 489 2 194 317.8 0.0064 76 16 2.965 4.639 17.057 490 1 144 274.3 0.0035 216 11 3.076 4.017 19.624 491 3 137 336.0 0.0019 138 24 3.090 9.826 3.481 492 2 182 317.8 0.0064 92 16 3.263 4.639 17.057 493 2 107 830.2 0.0004 330 15 3.280 11.718 6.047 494 2 113 336.0 0.0019 162 24 3.348 9.826 3.481 495 1 76 336.0 0.0019 168 24 3.409 9.826 3.481 496 2 164 274.3 0.0035 282 11 3.515 4.017 19.624 497 2 164 211.9 0.0064 176 16 3.684 4.639 11.371 498 1 88 649.3 0.0049 112 10 3.713 12.714 4.017 499 2 167 752.8 0.0034 131 10 3.734 16.045 3.376 500 1 161 752.8 0.0034 140 10 3.861 16.045 3.376 501 1 148 752.8 0.0034 140 10 3.861 16.045 3.376 502 3 88 844.7 0.0013 336 11 4.510 11.346 6.562 503 2 185 317.8 0.0064 194 16 4.738 4.639 17.057 504 1 144 317.8 0.0064 200 16 4.810 4.639 17.057 505 2 167 953.5 0.0064 81 13 4.812 8.034 17.057 506 2 164 411.4 0.0035 496 9 5.212 4.017 29.436 507 1 166 953.5 0.0064 100 13 5.346 8.034 17.057 508 1 96 519.5 0.0044 148 23 5.396 11.371 4.017 509 1 167 698.7 0.0289 46 12 5.465 6.256 20.613 510 1 166 1050.7 0.0112 76 13 6.111 11.933 8.520 511 1 161 953.5 0.0064 132 13 6.143 8.034 17.057 512 1 148 953.5 0.0064 132 13 6.143 8.034 17.057 513 2 167 1050.7 0.0112 96 13 6.869 11.933 8.520 514 4 25 157.0 0.0994 148 10 7.010 11.410 4.017 3.426 515 2 107 862.9 0.0034 354 13 7.415 16.045 3.352 516 1 161 1050.7 0.0112 120 13 7.679 11.933 8.520 517 1 148 1050.7 0.0112 120 13 7.679 11.933 8.520 518 6 194 208.1 0.0653 160 13 8.003 3.870 16.045 519 4 164 317.8 0.0064 558 16 8.035 4.639 17.057 520 3 88 862.9 0.0034 420 13 8.077 16.045 3.352 521 2 88 1168.8 0.0049 304 10 8.208 17.057 4.017 522 4 25 157.0 0.0994 220 10 8.546 3.426 11.410 4.017 523 2 107 1168.8 0.0037 394 13 9.398 17.057 4.017 524 1 167 667.6 0.2107 31 12 9.713 7.852 12.503 525 2 164 208.1 0.0653 256 13 10.123 3.870 16.045 526 2 164 469.6 0.0182 176 30 11.261 8.362 7.754 527 1 166 852.0 0.0669 72 14 11.355 11.360 7.623 528 2 164 373.0 0.0317 184 27 12.165 7.110 8.520 529 4 25 157.0 0.0994 500 10 12.884 3.426 4.017 11.410 530 2 167 852.0 0.0669 95 14 13.043 11.360 7.623 531 4 166 350.3 0.1167 324 6 13.180 3.815 27.791 532 1 92 679.3 0.0181 229 24 13.832 13.975 3.478 533 1 86 679.3 0.0240 232 19 13.950 13.975 3.478 534 2 167 984.5 0.1079 78 12 14.317 8.848 14.522 535 1 161 852.0 0.0669 116 14 14.412 11.360 7.623 536 1 148 852.0 0.0669 116 14 14.412 11.360 7.623 537 1 92 785.5 0.0152 261 24 14.824 15.094 3.448 538 1 96 785.5 0.0152 264 24 14.909 15.094 3.448 539 1 166 984.5 0.1079 88 12 15.207 8.848 14.522 540 1 86 785.5 0.0240 264 19 16.003 15.094 3.448 541 1 161 984.5 0.1079 120 12 17.758 8.848 14.522 542 1 148 984.5 0.1079 120 12 17.758 8.848 14.522 543 2 96 679.3 0.0181 400 24 18.281 13.975 3.478 544 2 164 440.8 0.0824 160 30 19.021 8.649 6.804 545 2 164 463.8 0.0524 568 11 19.082 3.955 34.231 [Pair 1/545] vol=91.7 ų, spg=17, dims= 4.016 4.019 5.680: 1 WP choices. WP #1: spg=17, count=1, dof=4, n_wps=4, wyckoff=[['2a'], ['2d', '2b'], ['2c']] ID 1-1: * 8 7 17 P2221 7.01 2a 2d 2b 2c , vol=91.7 ų 0.926, -7.560, 0.051, 0.038 17.443, 0.969, 0.253, -5.6, 18.2s [best-energy-ok] ID 2-2: * 8 7 17 P2221 7.01 2a 2d 2b 2c , vol=91.7 ų 0.926, -7.560, 0.051, 0.084 7.216, 0.995, 0.043, -1.4, 3.2s [best-energy-ok] ID 3-3: * 8 7 17 P2221 7.01 2a 2d 2b 2c , vol=91.7 ų 0.926, -7.560, 0.051, 0.091 6.908, 0.995, 0.040, -1.3, 2.9s [best-energy-ok] ID 4-4: * 8 7 17 P2221 7.01 2a 2d 2b 2c , vol=91.7 ų 0.926, -7.560, 0.051, 0.085 10.659, 0.988, 0.094, -2.8, 2.9s ID 5-5: * 8 7 17 P2221 7.01 2a 2d 2b 2c , vol=91.7 ų 0.926, -7.560, 0.051, 0.096 11.659, 0.986, 0.113, -3.2, 3.1s ID 6-8: * 8 7 17 P2221 7.01 2a 2d 2b 2c , vol=91.7 ų 0.926, -7.560, 0.051, 0.081 9.610, 0.990, 0.077, -2.4, 3.1s ID 7-9: * 8 7 17 P2221 7.01 2a 2d 2b 2c , vol=91.7 ų 0.926, -7.560, 0.051, 0.076 6.927, 0.995, 0.040, -1.3, 3.6s ID 8-10: * 8 7 17 P2221 7.01 2a 2d 2b 2c , vol=91.7 ų 0.926, -7.560, 0.051, 0.098 6.900, 0.995, 0.040, -1.3, 3.7s [best-energy-ok] ID 9-11: * 8 7 17 P2221 7.01 2a 2d 2b 2c , vol=91.7 ų 0.926, -7.560, 0.051, 0.069 30.414, 0.904, 0.769, -11.0, 3.2s ID 10-12: * 8 7 17 P2221 7.01 2a 2d 2b 2c , vol=91.7 ų 0.926, -7.560, 0.051, 0.091 11.929, 0.985, 0.118, -3.3, 3.1s ID 11-15: * 8 7 17 P2221 7.01 2a 2d 2b 2c , vol=91.7 ų 0.926, -7.560, 0.051, 0.091 11.929, 0.985, 0.118, -3.3, 2.9s Metrics: Wr=6.8996, R2=0.9951, Chi2=0.0396, score=-1.2751, accepted=True, E=-7.5602, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=6.8996, R2=0.9951, Chi2=0.0396 Best structure saved to 0510/cifs/Match_AlFe2Mn_17.cif Accepted solution: spg=17, Wr=6.8996, R2=0.9951, Chi2=0.0396, score=-1.2751, E=-7.5602, dE=0.0001, Good fit found early: spg=17, R2=0.9951, Chi2=0.0396, dE_global=0.0001. Stopping search after pair 1/545 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 56.5s 2) Structure inference: 2m 09.6s Total: 13m 06.2s Best solution: spg=17, Wr=6.8996, R2=0.9951, Chi2=0.0396, score=-1.2751, E=-7.5602, dE=0.0001, Return best result in spg=17. Best inferred-SG score observed: -1.2751