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Al2LuPm_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAl2LuPm
Crystal Systemcubic
Input SG225
Solved SG139
R20.9987
Chi20.0158
Rwp/Wr3.5688
Statusaccepted
Valid Structures10
Candidates2047
Total Time13m 50.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs584
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
531 13 51 202.3 0.0034 478 14 3.193 4.344 3.224 14.448 532 2 191 571.4 0.0241 24 21 3.200 4.857 27.963 533 1 31 216.1 0.0601 60 14 3.701 3.603 7.209 8.320 534 1 31 216.1 0.0601 60 14 3.701 3.603 8.320 7.209 535 5 59 216.1 0.0601 64 14 3.822 8.320 7.209 3.603 536 5 59 216.1 0.0601 65 14 3.852 7.209 8.320 3.603 537 1 76 748.1 0.0010 304 25 3.949 5.097 28.791 538 1 189 250.8 0.1135 24 22 4.026 7.200 5.587 539 4 26 401.6 0.0025 328 23 4.172 14.329 4.347 6.448 540 3 137 748.1 0.0010 340 25 4.177 5.097 28.791 541 3 26 160.5 0.0641 120 12 4.308 7.209 8.320 2.677 542 1 167 1080.5 0.0132 75 11 4.509 5.947 35.275 543 2 113 748.1 0.0010 406 25 4.564 5.097 28.791 544 5 59 160.5 0.0641 135 12 4.569 8.320 2.677 7.209 545 5 59 160.5 0.0641 141 12 4.669 2.677 8.320 7.209 546 1 154 250.8 0.1135 33 22 4.721 7.200 5.587 547 1 152 250.8 0.1135 33 22 4.721 7.200 5.587 548 5 59 160.5 0.0641 154 12 4.880 7.209 2.677 8.320 549 5 59 160.5 0.0641 159 12 4.958 2.677 7.209 8.320 550 3 26 160.5 0.0641 180 12 5.276 2.677 8.320 7.209 551 13 51 216.1 0.0601 127 14 5.385 7.209 8.320 3.603 552 4 26 401.6 0.0025 552 23 5.412 6.448 4.347 14.329 553 13 51 216.1 0.0601 131 14 5.469 8.320 7.209 3.603 554 13 51 160.5 0.0698 98 23 5.475 8.320 7.209 2.677 555 3 26 216.1 0.0601 132 14 5.490 7.209 8.320 3.603 556 5 59 216.1 0.0601 136 14 5.572 8.320 3.603 7.209 557 13 51 160.5 0.0702 94 25 5.594 7.209 8.320 2.677 558 5 59 216.1 0.0601 141 14 5.674 3.603 8.320 7.209 559 5 59 202.3 0.0125 269 29 5.714 4.344 3.224 14.448 560 5 59 202.3 0.0125 270 29 5.725 3.224 4.344 14.448 561 5 59 216.1 0.0601 155 14 5.949 7.209 3.603 8.320 562 5 59 216.1 0.0601 159 14 6.025 3.603 7.209 8.320 563 3 26 160.5 0.0698 120 23 6.058 7.209 2.677 8.320 564 3 164 250.8 0.1135 59 22 6.312 7.200 5.587 565 3 26 216.1 0.0601 180 14 6.410 3.603 7.209 8.320 566 3 26 216.1 0.0601 180 14 6.410 3.603 8.320 7.209 567 13 51 160.5 0.0641 272 12 6.485 2.677 7.209 8.320 568 13 51 160.5 0.0641 292 12 6.719 7.209 2.677 8.320 569 7 123 162.1 0.0995 156 16 6.730 3.604 12.480 570 13 51 216.1 0.0601 243 14 7.448 3.603 8.320 7.209 571 13 51 202.3 0.0125 474 30 7.710 3.224 4.344 14.448 572 13 51 216.1 0.0601 263 14 7.749 8.320 3.603 7.209 573 13 51 216.1 0.0601 276 14 7.938 3.603 7.209 8.320 574 13 51 216.1 0.0601 292 14 8.165 7.209 3.603 8.320 575 4 25 312.2 0.1067 120 15 8.172 14.495 8.320 2.589 576 2 194 577.1 0.0441 120 18 8.502 4.803 28.880 577 2 182 577.1 0.0441 136 18 9.052 4.803 28.880 578 3 156 250.8 0.1135 180 22 11.025 7.200 5.587 579 2 164 571.4 0.0241 394 21 12.966 4.857 27.963 580 1 144 577.1 0.0441 288 18 13.172 4.803 28.880 581 2 164 753.2 0.0173 312 29 13.523 7.209 16.736 582 2 185 577.1 0.0441 304 18 13.533 4.803 28.880 583 4 25 312.2 0.1067 408 15 15.068 2.589 14.495 8.320 584 4 25 312.2 0.1067 648 15 18.990 2.589 8.320 14.495 [Pair 1/584] vol=374.0 ų, spg=225, dims= 7.205: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['8c'], ['4b'], ['4a']] ID 1-1: * 16 1 225 Fm-3m 6.64 8c 4b 4a , vol=374.0 ų 0.985, -4.549, 0.005, 0.000 3.569, 0.999, 0.016, 0.1, 11.1s [best-energy-ok] Metrics: Wr=3.5688, R2=0.9987, Chi2=0.0158, score=0.0674, accepted=True, E=-4.5489, dE=0.0000 Final refinement results: Wr=3.5688, R2=0.9987, Chi2=0.0158 Best structure saved to 0510/cifs/Match_Al2LuPm_225.cif Accepted solution: spg=225, Wr=3.5688, R2=0.9987, Chi2=0.0158, score=0.0674, E=-4.5489, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/584] vol=374.0 ų, spg=216, dims= 7.205: 1 WP choices. WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4c', '4a'], ['4d'], ['4b']] ID 2-1: * 16 1 216 F-43m 6.64 4c 4a 4d 4b , vol=374.0 ų 0.738, -4.376, 0.012, 0.000 62.740, 0.600, 4.871, -25.2, 3.2s [Pair 3/584] vol=187.1 ų, spg=139, dims= 5.096 7.205: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['4e'], ['2a'], ['2b']] ID 3-3: * 8 3 139 I4/mmm 6.64 4e 2a 2b , vol=187.1 ų 0.879, 2.341, 0.237, 0.008 30.127, 0.908, 1.123, -10.9, 23.8s ID 4-4: * 8 3 139 I4/mmm 6.64 4e 2a 2b , vol=187.1 ų 0.879, 2.341, 0.237, 0.008 30.127, 0.908, 1.123, -10.9, 23.7s ID 5-6: * 8 3 139 I4/mmm 6.64 4e 2a 2b , vol=187.1 ų 0.879, 2.341, 0.237, 0.016 27.849, 0.921, 0.960, -9.9, 18.4s ID 6-7: * 8 3 139 I4/mmm 6.64 4e 2a 2b , vol=187.1 ų 0.879, 2.341, 0.237, 0.016 27.849, 0.921, 0.960, -9.9, 18.7s WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['4d'], ['2b'], ['2a']] ID 7-1: * 8 2 139 I4/mmm 6.64 4d 2b 2a , vol=187.1 ų 0.984, -4.549, 0.005, 0.000 3.953, 0.998, 0.019, -0.1, 2.0s [best-energy-ok] Metrics: Wr=3.9530, R2=0.9984, Chi2=0.0193, score=-0.0875, accepted=True, E=-4.5490, dE=0.0000 Final refinement results: Wr=3.9530, R2=0.9984, Chi2=0.0193 Best structure saved to 0510/cifs/Match_Al2LuPm_139.cif Accepted solution: spg=139, Wr=3.9530, R2=0.9984, Chi2=0.0193, score=-0.0875, E=-4.5490, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 7 structures have been explored [Pair 4/584] vol=187.1 ų, spg=119, dims= 5.096 7.205: 3 WP choices. WP #1: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['4e'], ['2a'], ['2d']] ID 8-1: * 8 3 119 I-4m2 6.64 4e 2a 2d , vol=187.1 ų 0.629, -3.150, 0.136, 0.043 ID 9-3: * 8 3 119 I-4m2 6.64 4e 2a 2d , vol=187.1 ų 0.628, -3.150, 0.135, 0.095 ID 10-4: * 8 3 119 I-4m2 6.64 4e 2a 2d , vol=187.1 ų 0.628, -3.150, 0.135, 0.095 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 10.6s 2) Structure inference: 2m 39.3s Total: 13m 50.0s Best solution: spg=225, Wr=3.5688, R2=0.9987, Chi2=0.0158, score=0.0674, E=-4.5489, dE=0.0001, Return best result in spg=225. Best inferred-SG score observed: 0.0674