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AcPm3_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAcPm3
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9989
Chi20.0108
Rwp/Wr3.309
Statusaccepted
Valid Structures10
Candidates828
Total Time14m 19.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs583
Refined Structures1
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
521 1 86 1164.0 0.0344 164 21 5.538 19.004 3.223 522 1 114 1164.0 0.0344 164 21 5.538 19.004 3.223 523 1 65 1217.5 0.1017 112 12 5.554 10.541 18.920 6.104 524 1 65 1217.5 0.1017 112 12 5.554 18.920 10.541 6.104 525 1 19 598.9 0.0885 152 21 5.584 3.964 4.784 31.584 526 3 38 629.6 0.0764 145 25 5.733 11.219 10.624 5.283 527 1 38 1217.5 0.1017 122 12 5.797 18.920 10.541 6.104 528 1 59 598.9 0.0885 165 21 5.818 4.784 3.964 31.584 529 1 59 598.9 0.0885 166 21 5.835 3.964 4.784 31.584 530 1 33 541.2 0.1171 164 19 5.880 3.065 33.908 5.208 531 1 19 541.2 0.0735 164 29 5.976 3.065 5.208 33.908 532 1 18 598.9 0.0885 176 21 6.008 3.964 4.784 31.584 533 1 60 1217.5 0.1017 136 12 6.120 6.104 18.920 10.541 534 1 60 1217.5 0.1017 136 12 6.120 10.541 18.920 6.104 535 1 60 1217.5 0.1017 136 12 6.120 18.920 6.104 10.541 536 1 60 1217.5 0.1017 136 12 6.120 18.920 10.541 6.104 537 1 61 1217.5 0.1017 136 12 6.120 6.104 18.920 10.541 538 1 61 1217.5 0.1017 136 12 6.120 10.541 18.920 6.104 539 1 61 1217.5 0.1017 136 12 6.120 18.920 6.104 10.541 540 1 61 1217.5 0.1017 136 12 6.120 18.920 10.541 6.104 541 1 60 1217.5 0.1017 136 12 6.120 6.104 10.541 18.920 542 1 60 1217.5 0.1017 136 12 6.120 10.541 6.104 18.920 543 1 61 1217.5 0.1017 136 12 6.120 6.104 10.541 18.920 544 1 61 1217.5 0.1017 136 12 6.120 10.541 6.104 18.920 545 1 38 1217.5 0.1017 138 12 6.165 18.920 6.104 10.541 546 1 59 541.2 0.0735 176 29 6.191 5.208 3.065 33.908 547 1 38 1231.9 0.0277 281 17 6.193 14.190 3.070 28.275 548 1 59 541.2 0.0735 178 29 6.226 3.065 5.208 33.908 549 1 18 541.2 0.0735 189 29 6.416 3.065 5.208 33.908 550 1 38 1217.5 0.1017 154 12 6.513 10.541 18.920 6.104 551 1 31 598.9 0.0885 212 21 6.594 4.784 3.964 31.584 552 1 31 598.9 0.0885 212 21 6.594 4.784 31.584 3.964 553 3 38 549.8 0.0501 406 19 6.637 3.052 9.460 19.041 554 1 31 598.9 0.0885 216 21 6.656 3.964 4.784 31.584 555 1 31 598.9 0.0885 216 21 6.656 3.964 31.584 4.784 556 3 38 629.6 0.0764 215 25 6.981 11.219 5.283 10.624 557 1 31 541.2 0.0735 226 29 7.015 5.208 33.908 3.065 558 1 31 541.2 0.1126 226 21 7.127 5.208 3.065 33.908 559 1 31 541.2 0.0735 234 29 7.139 3.065 5.208 33.908 560 1 31 541.2 0.0735 234 29 7.139 3.065 33.908 5.208 561 1 38 1217.5 0.1017 186 12 7.158 6.104 18.920 10.541 562 1 26 541.2 0.0735 269 26 7.261 3.065 5.208 33.908 563 1 26 541.2 0.0780 269 25 7.297 3.065 33.908 5.208 564 1 38 1217.5 0.1017 202 12 7.459 10.541 6.104 18.920 565 2 51 541.2 0.0780 285 25 7.510 5.208 3.065 33.908 566 3 62 541.2 0.0735 348 22 7.623 33.908 3.065 5.208 567 1 38 1217.5 0.1017 218 12 7.749 6.104 10.541 18.920 568 2 51 541.2 0.0780 283 27 7.767 3.065 5.208 33.908 569 3 62 541.2 0.0780 348 23 7.974 5.208 3.065 33.908 570 3 62 541.2 0.1171 334 19 8.391 3.065 5.208 33.908 571 2 62 1217.5 0.1017 266 12 8.560 6.104 18.920 10.541 572 2 62 1217.5 0.1017 266 12 8.560 10.541 18.920 6.104 573 1 19 1217.5 0.1017 272 12 8.656 6.104 18.920 10.541 574 1 33 1217.5 0.1017 272 12 8.656 6.104 18.920 10.541 575 1 33 1217.5 0.1017 272 12 8.656 10.541 18.920 6.104 576 1 33 1217.5 0.1017 272 12 8.656 18.920 6.104 10.541 577 1 33 1217.5 0.1017 272 12 8.656 18.920 10.541 6.104 578 1 33 1217.5 0.1017 272 12 8.656 6.104 10.541 18.920 579 1 33 1217.5 0.1017 272 12 8.656 10.541 6.104 18.920 580 2 62 1217.5 0.1017 314 12 9.300 18.920 10.541 6.104 581 2 62 1217.5 0.1017 314 12 9.300 6.104 10.541 18.920 582 2 62 1217.5 0.1017 338 12 9.649 18.920 6.104 10.541 583 2 62 1217.5 0.1017 338 12 9.649 10.541 6.104 18.920 [Pair 1/583] vol=295.5 ų, spg=139, dims= 5.281 10.596: 2 WP choices. WP #1: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['2b'], ['4e', '2a']] ID 1-3: * 8 3 139 I4/mmm 7.44 2b 4e 2a , vol=295.5 ų 0.314, -3.285, 0.003, 0.084 ID 2-4: * 8 3 139 I4/mmm 7.44 2b 4e 2a , vol=295.5 ų 0.314, -3.285, 0.003, 0.080 ID 3-9: * 8 3 139 I4/mmm 7.44 2b 4e 2a , vol=295.5 ų 0.314, -3.285, 0.003, 0.080 ID 4-10: * 8 3 139 I4/mmm 7.44 2b 4e 2a , vol=295.5 ų 0.314, -3.285, 0.003, 0.084 WP #2: spg=139, count=434, dof=0, n_wps=3, wyckoff=[['2a'], ['4d', '2b']] ID 5-1: * 8 2 139 I4/mmm 7.44 2a 4d 2b , vol=295.5 ų 0.989, -4.527, 0.000, 0.000 3.309, 0.999, 0.011, 0.2, 16.6s [best-energy-ok] Metrics: Wr=3.3090, R2=0.9989, Chi2=0.0108, score=0.1726, accepted=True, E=-4.5269, dE=0.0000 Final refinement results: Wr=3.3090, R2=0.9989, Chi2=0.0108 Best structure saved to 0510/cifs/Match_AcPm3_139.cif Accepted solution: spg=139, Wr=3.3090, R2=0.9989, Chi2=0.0108, score=0.1726, E=-4.5269, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 5 structures have been explored [Pair 2/583] vol=241.9 ų, spg=21, dims= 6.123 7.479 5.283: 1 WP choices. WP #1: spg=21, count=1, dof=1, n_wps=3, wyckoff=[['2b'], ['4k', '2d']] ID 6-2: * 8 4 21 C222 9.09 2b 4k 2d , vol=241.9 ų 0.279, -2.858, 0.055, 0.000 ID 7-3: * 8 4 21 C222 9.09 2b 4k 2d , vol=241.9 ų 0.110, -2.709, 0.088, 0.139 ID 8-4: * 8 4 21 C222 9.09 2b 4k 2d , vol=241.9 ų 0.110, -2.709, 0.088, 0.139 [Pair 3/583] vol=224.2 ų, spg=21, dims= 10.621 5.283 3.995: 1 WP choices. WP #1: spg=21, count=1, dof=1, n_wps=3, wyckoff=[['2b'], ['4k', '2d']] ID 9-1: * 8 4 21 C222 9.81 2b 4k 2d , vol=224.2 ų 0.718, -3.959, 0.079, 0.193 ID 10-2: * 8 4 21 C222 9.81 2b 4k 2d , vol=224.2 ų 0.621, -3.639, 0.070, 0.000 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 54.1s 2) Structure inference: 1m 25.7s Total: 14m 19.8s Best solution: spg=139, Wr=3.3090, R2=0.9989, Chi2=0.0108, score=0.1726, E=-4.5269, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: 0.1726