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BTa2_140
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBTa2
Crystal Systemtetragonal
Input SG140
Solved SG140
R20.9987
Chi20.0115
Rwp/Wr3.5089
Statusaccepted
Valid Structures10
Candidates768
Total Time28m 53.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs554
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
504 1 57 453.8 0.0288 158 26 1.669 4.666 25.958 3.747 505 2 63 531.3 0.0498 112 20 1.670 15.018 7.213 4.905 506 1 55 634.4 0.0137 192 28 1.675 18.435 3.747 9.184 507 1 55 634.4 0.0137 192 28 1.675 3.747 18.435 9.184 508 1 51 716.5 0.0156 241 18 1.702 9.152 4.211 18.594 509 1 51 531.3 0.0445 118 23 1.752 15.018 4.905 7.213 510 1 51 453.8 0.0546 178 15 1.762 4.666 3.747 25.958 511 2 63 496.4 0.0399 192 17 1.791 5.806 17.428 4.905 512 4 62 326.8 0.0509 339 12 1.809 2.961 7.493 14.729 513 1 63 634.4 0.0767 87 19 1.866 9.184 18.435 3.747 514 1 51 531.3 0.0445 134 23 1.867 7.213 4.905 15.018 515 2 26 326.8 0.0509 366 12 1.880 7.493 14.729 2.961 516 2 125 618.1 0.0308 132 28 1.895 8.213 9.162 517 1 62 634.4 0.0137 252 28 1.919 18.435 9.184 3.747 518 1 62 716.5 0.0079 324 30 1.919 18.594 4.211 9.152 519 1 62 716.5 0.0156 324 18 1.974 9.152 4.211 18.594 520 4 62 326.8 0.0509 409 12 1.987 7.493 2.961 14.729 521 1 192 963.1 0.0425 75 27 1.993 9.523 12.263 522 1 85 618.1 0.0308 150 28 2.020 8.213 9.162 523 2 62 453.8 0.0522 180 21 2.040 3.747 25.958 4.666 524 2 26 326.8 0.0509 466 12 2.121 2.961 14.729 7.493 525 1 193 963.1 0.0425 87 27 2.147 9.523 12.263 526 2 58 473.7 0.0589 191 20 2.202 7.501 4.908 12.869 527 2 58 473.7 0.0589 191 20 2.202 4.908 7.501 12.869 528 2 62 473.7 0.0589 201 20 2.259 7.501 12.869 4.908 529 1 124 768.4 0.0871 102 18 2.280 6.491 18.235 530 2 58 453.8 0.0583 191 24 2.342 4.666 3.747 25.958 531 2 58 453.8 0.0583 191 24 2.342 3.747 4.666 25.958 532 1 60 453.8 0.1016 153 20 2.399 4.666 25.958 3.747 533 4 63 1044.7 0.0178 512 10 2.401 9.896 7.170 14.725 534 2 58 473.7 0.0589 236 20 2.448 12.869 4.908 7.501 535 2 58 473.7 0.0589 236 20 2.448 4.908 12.869 7.501 536 4 63 1044.7 0.0178 532 10 2.448 7.170 9.896 14.725 537 4 63 1044.7 0.0178 547 10 2.482 14.725 7.170 9.896 538 2 125 631.9 0.0543 156 26 2.522 12.986 3.747 539 4 63 1044.7 0.0178 581 10 2.558 14.725 9.896 7.170 540 1 85 631.9 0.0543 162 26 2.570 12.986 3.747 541 2 62 473.7 0.0589 261 20 2.574 12.869 7.501 4.908 542 2 58 473.7 0.0589 263 20 2.584 12.869 7.501 4.908 543 2 58 473.7 0.0589 263 20 2.584 7.501 12.869 4.908 544 2 63 453.8 0.1016 267 13 2.588 4.666 25.958 3.747 545 2 58 453.8 0.0288 389 26 2.619 4.666 25.958 3.747 546 2 58 453.8 0.0288 389 26 2.619 25.958 4.666 3.747 547 4 63 1044.7 0.0178 617 10 2.636 7.170 14.725 9.896 548 1 20 634.4 0.0762 177 19 2.653 18.435 9.184 3.747 549 4 63 1044.7 0.0178 631 10 2.666 9.896 14.725 7.170 550 2 62 453.8 0.0288 444 24 2.692 25.958 3.747 4.666 551 2 62 453.8 0.0288 444 26 2.798 4.666 3.747 25.958 552 1 114 631.9 0.0925 162 20 2.806 12.986 3.747 553 1 131 768.4 0.0558 144 29 2.848 6.491 18.235 554 1 180 963.1 0.0646 168 28 3.591 9.523 12.263 [Pair 1/554] vol=165.4 ų, spg=139, dims= 5.806 4.905: 1 WP choices. WP #1: spg=139, count=1, dof=2, n_wps=3, wyckoff=[['4e'], ['4e', '4c']] [Pair 2/554] vol=165.4 ų, spg=140, dims= 5.806 4.905: 2 WP choices. WP #1: spg=140, count=6, dof=1, n_wps=2, wyckoff=[['4c'], ['8h']] ID 1-1: * 12 3 140 I4/mcm 14.97 4c 8h , vol=165.4 ų 0.981, -9.966, 0.119, 0.044 3.886, 0.998, 0.014, -0.1, 9.0s [best-energy-ok] ID 2-3: * 12 3 140 I4/mcm 14.97 4c 8h , vol=165.4 ų 0.981, -9.965, 0.119, 0.067 3.887, 0.998, 0.014, -0.1, 1.9s ID 3-4: * 12 3 140 I4/mcm 14.97 4c 8h , vol=165.4 ų 0.981, -9.965, 0.119, 0.067 3.887, 0.998, 0.014, -0.1, 2.0s ID 4-5: * 12 3 140 I4/mcm 14.97 4c 8h , vol=165.4 ų 0.981, -9.966, 0.119, 0.044 3.886, 0.998, 0.014, -0.1, 2.2s Metrics: Wr=3.8864, R2=0.9985, Chi2=0.0142, score=-0.0597, accepted=True, E=-9.9655, dE=0.0000 Final refinement results: Wr=3.8864, R2=0.9985, Chi2=0.0142 Best structure saved to 0510/cifs/Match_BTa2_140.cif Accepted solution: spg=140, Wr=3.8864, R2=0.9985, Chi2=0.0142, score=-0.0597, E=-9.9655, dE=0.0000, Good fit found for spg=140, but skipping early stop because only 4 structures have been explored WP #2: spg=140, count=22, dof=1, n_wps=2, wyckoff=[['4a'], ['8h']] ID 5-1: * 12 3 140 I4/mcm 14.97 4a 8h , vol=165.4 ų 0.988, -10.685, 0.002, 0.018 3.558, 0.999, 0.012, 0.1, 1.7s [best-energy-ok] ID 6-3: * 12 3 140 I4/mcm 14.97 4a 8h , vol=165.4 ų 0.988, -10.685, 0.002, 0.004 3.509, 0.999, 0.012, 0.1, 1.6s [best-energy-ok] ID 7-4: * 12 3 140 I4/mcm 14.97 4a 8h , vol=165.4 ų 0.988, -10.685, 0.002, 0.004 3.509, 0.999, 0.012, 0.1, 1.6s ID 8-5: * 12 3 140 I4/mcm 14.97 4a 8h , vol=165.4 ų 0.988, -10.685, 0.002, 0.018 3.558, 0.999, 0.012, 0.1, 1.6s Metrics: Wr=3.5089, R2=0.9987, Chi2=0.0115, score=0.0923, accepted=True, E=-10.6845, dE=0.0000 Final refinement results: Wr=3.5089, R2=0.9987, Chi2=0.0115 Best structure saved to 0510/cifs/Match_BTa2_140.cif Accepted solution: spg=140, Wr=3.5089, R2=0.9987, Chi2=0.0115, score=0.0923, E=-10.6845, dE=0.0000, Good fit found for spg=140, but skipping early stop because only 8 structures have been explored [Pair 3/554] vol=330.8 ų, spg=65, dims= 8.213 4.905 8.210: 1 WP choices. WP #1: spg=65, count=1, dof=5, n_wps=7, wyckoff=[['4j', '4i'], ['4j', '4i', '4i', '2c', '2a']] [Pair 4/554] vol=165.4 ų, spg=107, dims= 5.806 4.905: 1 WP choices. WP #1: spg=107, count=1, dof=6, n_wps=6, wyckoff=[['2a', '2a'], ['2a', '2a', '2a', '2a']] [Pair 5/554] vol=165.3 ų, spg=57, dims= 5.806 5.805 4.905: 1 WP choices. WP #1: spg=57, count=1, dof=4, n_wps=2, wyckoff=[['4c'], ['8e']] ID 9-3: * 12 7 57 Pbcm 14.97 4c 8e , vol=165.3 ų 0.328, -9.053, 0.237, 0.055 ID 10-6: * 12 7 57 Pbcm 14.97 4c 8e , vol=165.3 ų 0.328, -9.053, 0.237, 0.068 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: 12m 22.9s 2) Structure inference: 16m 30.9s Total: 28m 53.7s Best solution: spg=140, Wr=3.5089, R2=0.9987, Chi2=0.0115, score=0.0923, E=-10.6845, dE=0.0000, Return best result in spg=140. Best inferred-SG score observed: 0.0923