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AlAu2Pm_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAlAu2Pm
Crystal Systemcubic
Input SG225
Solved SG58
R20.9988
Chi20.0112
Rwp/Wr3.4416
Statusaccepted
Valid Structures13
Candidates1065
Total Time12m 31.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs420
Refined Structures5
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
356 1 144 491.8 0.0002 224 23 1.124 13.929 2.927 357 1 59 513.0 0.0017 92 9 1.158 6.965 13.992 5.264 358 1 59 513.0 0.0017 100 9 1.208 5.264 13.992 6.965 359 2 59 366.1 0.0013 76 22 1.213 13.992 6.231 4.199 360 1 31 366.1 0.0013 80 22 1.244 13.992 6.231 4.199 361 1 31 366.1 0.0013 80 22 1.244 13.992 4.199 6.231 362 2 59 366.1 0.0013 84 22 1.275 13.992 4.199 6.231 363 1 18 366.1 0.0013 92 22 1.334 6.231 4.199 13.992 364 1 18 366.1 0.0013 92 22 1.334 6.231 13.992 4.199 365 1 18 366.1 0.0013 92 22 1.334 4.199 13.992 6.231 366 1 19 366.1 0.0013 92 22 1.334 6.231 4.199 13.992 367 1 59 513.0 0.0017 124 9 1.345 6.965 5.264 13.992 368 1 59 513.0 0.0017 128 9 1.366 5.264 6.965 13.992 369 2 47 366.1 0.0013 102 22 1.405 6.231 4.199 13.992 370 2 47 366.1 0.0013 102 22 1.405 6.231 13.992 4.199 371 1 58 195.2 0.0634 9 21 1.410 3.482 6.968 8.044 372 1 58 195.2 0.0634 9 21 1.410 6.968 3.482 8.044 373 1 18 204.6 0.0249 26 15 1.440 4.199 13.992 3.482 374 4 25 275.8 0.0003 588 17 1.455 4.926 4.022 13.918 375 1 17 195.2 0.0633 18 11 1.472 3.482 6.968 8.044 376 2 47 366.1 0.0013 114 22 1.485 4.199 6.231 13.992 377 2 47 366.1 0.0013 114 22 1.485 4.199 13.992 6.231 378 1 31 204.6 0.0249 28 15 1.495 13.992 3.482 4.199 379 2 59 366.1 0.0013 118 22 1.511 6.231 13.992 4.199 380 2 164 651.3 0.0004 160 25 1.558 16.089 2.905 381 1 58 195.2 0.0634 11 22 1.594 3.482 8.044 6.968 382 1 58 195.2 0.0634 11 22 1.594 8.044 3.482 6.968 383 1 17 204.6 0.0249 32 15 1.598 13.992 3.482 4.199 384 1 31 366.1 0.0013 136 22 1.622 6.231 4.199 13.992 385 1 31 366.1 0.0013 136 22 1.622 6.231 13.992 4.199 386 1 17 195.2 0.0633 22 11 1.627 3.482 8.044 6.968 387 2 59 366.1 0.0013 138 22 1.634 4.199 13.992 6.231 388 1 18 195.2 0.0633 23 11 1.664 6.968 8.044 3.482 389 4 25 235.1 0.0006 588 16 1.669 4.199 4.022 13.918 390 1 31 366.1 0.0013 152 22 1.715 4.199 6.231 13.992 391 1 31 366.1 0.0013 152 22 1.715 4.199 13.992 6.231 392 2 59 366.1 0.0013 154 22 1.726 6.231 4.199 13.992 393 1 58 195.2 0.0633 14 21 1.758 6.968 8.044 3.482 394 1 58 195.2 0.0633 14 21 1.758 8.044 6.968 3.482 395 2 59 366.1 0.0013 166 22 1.792 4.199 6.231 13.992 396 1 31 195.2 0.0633 36 11 2.082 8.044 3.482 6.968 397 5 59 204.6 0.0249 61 15 2.206 13.992 4.199 3.482 398 2 180 226.5 0.1137 12 21 2.216 6.959 5.401 399 1 31 204.6 0.0249 64 15 2.260 4.199 3.482 13.992 400 1 31 195.2 0.0633 44 11 2.301 6.968 3.482 8.044 401 5 59 204.6 0.0249 70 15 2.364 4.199 13.992 3.482 402 5 59 195.2 0.0633 63 11 2.754 8.044 6.968 3.482 403 5 59 195.2 0.0633 65 11 2.797 6.968 8.044 3.482 404 1 18 195.2 0.0633 29 28 2.905 3.482 8.044 6.968 405 1 17 195.2 0.0633 28 30 2.951 6.968 8.044 3.482 406 1 189 226.5 0.1137 22 21 3.001 6.959 5.401 407 1 31 195.2 0.0633 36 25 3.065 8.044 6.968 3.482 408 1 18 195.2 0.0633 33 28 3.099 3.482 6.968 8.044 409 1 154 226.5 0.1137 29 21 3.445 6.959 5.401 410 1 152 226.5 0.1137 29 21 3.445 6.959 5.401 411 1 31 195.2 0.0633 44 26 3.453 6.968 8.044 3.482 412 1 31 195.2 0.0633 56 25 3.823 3.482 6.968 8.044 413 1 31 195.2 0.0633 56 26 3.895 3.482 8.044 6.968 414 3 164 226.5 0.1137 57 21 4.830 6.959 5.401 415 5 59 195.2 0.0633 117 25 5.525 8.044 3.482 6.968 416 5 59 195.2 0.0633 122 25 5.642 3.482 8.044 6.968 417 5 59 195.2 0.0633 155 26 6.481 6.968 3.482 8.044 418 5 59 195.2 0.0633 158 26 6.543 3.482 6.968 8.044 419 2 164 678.8 0.0098 304 28 8.323 6.967 16.148 420 3 156 226.5 0.1137 180 21 8.583 6.959 5.401 [Pair 1/420] vol=169.0 ų, spg=58, dims= 4.924 4.926 6.967: 1 WP choices. WP #1: spg=58, count=2, dof=2, n_wps=3, wyckoff=[['2d'], ['4g'], ['2b']] ID 1-2: * 8 5 58 Pnnm 11.12 2d 4g 2b , vol=169.0 ų 0.483, -3.092, 0.199, 0.028 ID 2-3: * 8 5 58 Pnnm 11.12 2d 4g 2b , vol=169.0 ų 0.478, -3.088, 0.197, 0.175 ID 3-4: * 8 5 58 Pnnm 11.12 2d 4g 2b , vol=169.0 ų 0.478, -3.088, 0.197, 0.175 ID 4-7: * 8 5 58 Pnnm 11.12 2d 4g 2b , vol=169.0 ų 0.431, 0.884, 0.173, 0.081 ID 5-8: * 8 5 58 Pnnm 11.12 2d 4g 2b , vol=169.0 ų 0.439, -3.828, 0.006, 0.036 [Pair 2/420] vol=169.0 ų, spg=58, dims= 4.924 6.967 4.926: 1 WP choices. WP #1: spg=58, count=2, dof=2, n_wps=3, wyckoff=[['2d'], ['4g'], ['2b']] ID 6-2: * 8 5 58 Pnnm 11.12 2d 4g 2b , vol=169.0 ų 0.987, -4.421, 0.001, 0.081 3.443, 0.999, 0.011, 0.1, 12.0s [best-energy-ok] ID 7-3: * 8 5 58 Pnnm 11.12 2d 4g 2b , vol=169.0 ų 0.987, -4.421, 0.002, 0.020 3.445, 0.999, 0.011, 0.1, 3.1s ID 8-4: * 8 5 58 Pnnm 11.12 2d 4g 2b , vol=169.0 ų 0.987, -4.421, 0.001, 0.058 3.442, 0.999, 0.011, 0.1, 3.0s [best-energy-ok] ID 9-5: * 8 5 58 Pnnm 11.12 2d 4g 2b , vol=169.0 ų 0.500, -2.445, 0.005, 0.075 ID 10-7: * 8 5 58 Pnnm 11.12 2d 4g 2b , vol=169.0 ų 0.572, -1.976, 0.040, 0.062 ID 11-8: * 8 5 58 Pnnm 11.12 2d 4g 2b , vol=169.0 ų 0.987, -4.421, 0.002, 0.020 3.445, 0.999, 0.011, 0.1, 3.0s ID 12-9: * 8 5 58 Pnnm 11.12 2d 4g 2b , vol=169.0 ų 0.500, -2.445, 0.005, 0.021 ID 13-10: * 8 5 58 Pnnm 11.12 2d 4g 2b , vol=169.0 ų 0.987, -4.421, 0.001, 0.079 3.443, 0.999, 0.011, 0.1, 2.6s Metrics: Wr=3.4416, R2=0.9988, Chi2=0.0112, score=0.1193, accepted=True, E=-4.4209, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.4416, R2=0.9988, Chi2=0.0112 Best structure saved to 0510/cifs/Match_AlAu2Pm_58.cif Accepted solution: spg=58, Wr=3.4416, R2=0.9988, Chi2=0.0112, score=0.1193, E=-4.4209, dE=0.0002, Good fit found early: spg=58, R2=0.9988, Chi2=0.0112, dE_global=0.0002. Stopping search after pair 2/420 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 53.4s 2) Structure inference: 1m 38.2s Total: 12m 31.6s Best solution: spg=58, Wr=3.4416, R2=0.9988, Chi2=0.0112, score=0.1193, E=-4.4209, dE=0.0002, Return best result in spg=58. Best inferred-SG score observed: 0.1193