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LuMg2Pm_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLuMg2Pm
Crystal Systemcubic
Input SG225
Solved SG166
R20.9989
Chi20.0137
Rwp/Wr3.34
Statusaccepted
Valid Structures10
Candidates2222
Total Time13m 25.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs615
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
568 1 18 416.3 0.0792 92 22 6.134 5.883 5.372 13.171 569 1 18 416.3 0.0792 92 22 6.134 5.883 13.171 5.372 570 1 18 416.3 0.0792 92 22 6.134 5.372 13.171 5.883 571 3 26 201.2 0.0595 204 26 6.138 3.289 13.145 4.654 572 4 25 277.4 0.0318 328 20 6.271 6.794 5.374 7.597 573 13 51 253.2 0.0540 292 16 6.290 7.597 3.798 8.775 574 3 26 201.2 0.0589 204 28 6.336 3.289 4.654 13.145 575 3 51 416.3 0.0792 101 22 6.427 5.372 13.171 5.883 576 3 51 416.3 0.0792 101 22 6.427 13.171 5.883 5.372 577 3 51 416.3 0.0792 101 22 6.427 13.171 5.372 5.883 578 2 47 416.3 0.0792 108 22 6.646 5.883 5.372 13.171 579 2 47 416.3 0.0792 108 22 6.646 5.883 13.171 5.372 580 2 47 416.3 0.0792 108 22 6.646 5.372 5.883 13.171 581 2 47 416.3 0.0792 108 22 6.646 5.372 13.171 5.883 582 5 59 201.2 0.0594 250 26 6.790 4.654 3.289 13.145 583 5 59 201.2 0.0594 251 26 6.803 3.289 4.654 13.145 584 4 25 280.9 0.0406 324 20 6.919 8.775 4.214 7.597 585 3 156 294.0 0.0731 180 22 6.985 7.590 5.892 586 2 59 416.3 0.0792 128 22 7.236 5.372 13.171 5.883 587 4 25 320.2 0.0521 244 21 7.252 8.775 6.794 5.372 588 4 25 280.9 0.0406 368 20 7.374 7.597 4.214 8.775 589 1 31 416.3 0.0792 144 22 7.675 5.883 13.171 5.372 590 1 31 416.3 0.0792 144 22 7.675 5.372 5.883 13.171 591 1 31 416.3 0.0792 144 22 7.675 5.372 13.171 5.883 592 4 25 320.2 0.0521 284 21 7.824 8.775 5.372 6.794 593 2 59 416.3 0.0792 160 22 8.090 5.883 5.372 13.171 594 2 59 416.3 0.0792 160 22 8.090 5.372 5.883 13.171 595 4 25 294.3 0.0760 248 21 8.148 6.577 7.597 5.889 596 2 194 675.0 0.0602 130 23 8.502 5.065 30.382 597 3 51 416.3 0.0792 189 22 8.792 5.883 5.372 13.171 598 3 51 416.3 0.0792 189 22 8.792 5.372 5.883 13.171 599 4 25 294.3 0.0760 292 21 8.842 5.889 7.597 6.577 600 2 164 906.4 0.0288 184 24 8.907 17.555 3.396 601 13 51 201.2 0.0590 441 26 8.996 3.289 4.654 13.145 602 4 25 320.2 0.0521 376 21 9.002 5.372 6.794 8.775 603 13 51 201.2 0.0595 445 26 9.066 4.654 3.289 13.145 604 2 182 675.0 0.0602 150 23 9.133 5.065 30.382 605 4 25 294.3 0.0760 328 21 9.371 6.577 5.889 7.597 606 4 25 284.9 0.1373 208 25 10.111 7.298 8.775 4.448 607 1 123 759.4 0.0775 156 25 11.376 7.597 13.158 608 4 25 284.9 0.1373 340 25 12.927 4.448 8.775 7.298 609 1 144 675.0 0.0602 320 23 13.339 5.065 30.382 610 4 25 284.9 0.1373 368 25 13.448 7.298 4.448 8.775 611 2 185 675.0 0.0602 330 23 13.546 5.065 30.382 612 4 26 416.3 0.0792 550 22 14.999 5.883 5.372 13.171 613 4 26 416.3 0.0792 550 22 14.999 5.883 13.171 5.372 614 4 26 416.3 0.0792 550 22 14.999 5.372 13.171 5.883 615 2 164 675.0 0.0602 440 23 15.641 5.065 30.382 [Pair 1/615] vol=438.0 ų, spg=225, dims= 7.594: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['8c'], ['4a']] ID 1-1: * 16 1 225 Fm-3m 5.59 4b 8c 4a , vol=438.0 ų 0.985, -3.194, 0.001, 0.000 3.340, 0.999, 0.014, 0.2, 9.5s [best-energy-ok] Metrics: Wr=3.3400, R2=0.9989, Chi2=0.0137, score=0.1596, accepted=True, E=-3.1942, dE=0.0000 Final refinement results: Wr=3.3400, R2=0.9989, Chi2=0.0137 Best structure saved to 0510/cifs/Match_LuMg2Pm_225.cif Accepted solution: spg=225, Wr=3.3400, R2=0.9989, Chi2=0.0137, score=0.1596, E=-3.1942, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/615] vol=438.0 ų, spg=216, dims= 7.594: 1 WP choices. WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4c', '4a'], ['4b']] ID 2-1: * 16 1 216 F-43m 5.59 4d 4c 4a 4b , vol=438.0 ų 0.728, -3.074, 0.004, 0.000 65.610, 0.562, 5.273, -26.5, 3.2s [Pair 3/615] vol=219.1 ų, spg=139, dims= 5.370 7.597: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['4e'], ['2b']] ID 3-3: * 8 3 139 I4/mmm 5.59 2a 4e 2b , vol=219.1 ų 0.893, 2.325, 0.134, 0.035 28.771, 0.916, 1.014, -10.3, 16.4s ID 4-4: * 8 3 139 I4/mmm 5.59 2a 4e 2b , vol=219.1 ų 0.893, 2.325, 0.134, 0.035 28.771, 0.916, 1.014, -10.3, 16.2s ID 5-6: * 8 3 139 I4/mmm 5.59 2a 4e 2b , vol=219.1 ų 0.893, 2.325, 0.134, 0.200 29.136, 0.914, 1.040, -10.5, 16.7s ID 6-7: * 8 3 139 I4/mmm 5.59 2a 4e 2b , vol=219.1 ų 0.893, 2.325, 0.134, 0.200 29.136, 0.914, 1.040, -10.5, 16.5s WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['4d'], ['2a']] ID 7-1: * 8 2 139 I4/mmm 5.59 2b 4d 2a , vol=219.1 ų 0.985, -3.194, 0.001, 0.000 3.351, 0.999, 0.014, 0.2, 1.6s [best-energy-ok] Metrics: Wr=3.3511, R2=0.9989, Chi2=0.0138, score=0.1551, accepted=True, E=-3.1942, dE=0.0000 Final refinement results: Wr=3.3511, R2=0.9989, Chi2=0.0138 Best structure saved to 0510/cifs/Match_LuMg2Pm_139.cif Accepted solution: spg=139, Wr=3.3511, R2=0.9989, Chi2=0.0138, score=0.1551, E=-3.1942, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 7 structures have been explored [Pair 4/615] vol=328.6 ų, spg=166, dims= 5.370 13.161: 1 WP choices. WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['6c'], ['3a']] ID 8-3: * 12 3 166 R-3m 5.59 3b 6c 3a , vol=328.6 ų 0.984, -3.186, 0.002, 0.288 4.256, 0.998, 0.022, -0.2, 2.4s [best-energy-ok] ID 9-4: * 12 3 166 R-3m 5.59 3b 6c 3a , vol=328.6 ų 0.984, -3.186, 0.002, 0.288 4.256, 0.998, 0.022, -0.2, 2.6s ID 10-11: * 12 3 166 R-3m 5.59 3b 6c 3a , vol=328.6 ų 0.984, -3.188, 0.001, 0.243 4.219, 0.998, 0.022, -0.2, 2.8s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=4.2195, R2=0.9982, Chi2=0.0218, score=-0.1949, accepted=True, E=-3.1878, dE=0.0065 Early stop: excellent solution found. Final refinement results: Wr=4.2195, R2=0.9982, Chi2=0.0218 Best structure saved to 0510/cifs/Match_LuMg2Pm_166.cif Accepted solution: spg=166, Wr=4.2195, R2=0.9982, Chi2=0.0218, score=-0.1949, E=-3.1878, dE=0.0065, Good fit found early: spg=166, R2=0.9982, Chi2=0.0218, dE_global=0.0065. Stopping search after pair 4/615 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 40.5s 2) Structure inference: 2m 45.2s Total: 13m 25.7s Best solution: spg=225, Wr=3.3400, R2=0.9989, Chi2=0.0137, score=0.1596, E=-3.1942, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: 0.1596