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N3Rb_140
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaN3Rb
Crystal Systemtetragonal
Input SG140
Solved SG72
R20.9978
Chi20.0272
Rwp/Wr4.5389
Statusaccepted
Valid Structures11
Candidates801
Total Time10m 42.4s
Search Details
Phase 1 SGs125
Phase 2 Pairs581
Refined Structures11
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
512 4 63 1062.0 0.0162 485 14 1.782 27.366 4.245 9.142 513 1 60 1185.2 0.0380 144 22 1.789 6.464 23.826 7.696 514 1 60 1185.2 0.0380 144 22 1.789 23.826 6.464 7.696 515 1 64 1204.8 0.0381 133 24 1.808 11.892 8.093 12.518 516 1 36 1408.4 0.0294 220 15 1.812 15.268 6.464 14.271 517 1 33 838.5 0.0218 344 21 1.820 7.914 33.406 3.172 518 3 62 1062.0 0.0044 752 28 1.827 9.142 4.245 27.366 519 3 63 1416.0 0.0086 432 21 1.830 18.244 8.490 9.142 520 1 19 838.5 0.0187 344 25 1.861 3.172 33.406 7.914 521 1 66 1293.9 0.0315 200 20 1.952 12.921 24.487 4.089 522 1 74 1185.2 0.0380 172 22 1.955 7.696 23.826 6.464 523 3 63 1246.1 0.0086 660 18 1.970 10.178 20.792 5.888 524 1 66 1293.9 0.0315 212 20 2.010 24.487 12.921 4.089 525 1 62 1293.9 0.0315 216 20 2.029 4.089 24.487 12.921 526 3 63 1246.1 0.0135 490 18 2.033 20.792 10.178 5.888 527 1 62 1308.9 0.0303 222 20 2.035 7.701 11.892 14.292 528 1 38 842.3 0.0444 319 16 2.053 7.914 3.186 33.406 529 1 36 1293.9 0.0315 224 20 2.066 24.487 12.921 4.089 530 1 19 903.2 0.0195 320 30 2.071 3.455 28.595 9.142 531 1 36 842.3 0.0444 332 16 2.095 3.186 33.406 7.914 532 3 62 989.3 0.0115 532 26 2.106 18.378 9.142 5.888 533 1 62 1362.2 0.0186 372 18 2.107 35.739 7.701 4.950 534 1 62 1362.2 0.0186 372 18 2.107 4.950 7.701 35.739 535 3 63 1416.0 0.0092 602 19 2.109 8.490 18.244 9.142 536 3 62 1062.0 0.0064 692 30 2.119 4.245 9.142 27.366 537 1 33 842.3 0.0444 344 16 2.132 33.406 3.186 7.914 538 1 62 1308.9 0.0303 246 20 2.143 14.292 7.701 11.892 539 1 19 1184.2 0.0252 288 22 2.144 6.464 23.792 7.701 540 1 33 1184.2 0.0252 288 22 2.144 6.464 23.792 7.701 541 1 33 1184.2 0.0252 288 22 2.144 7.701 23.792 6.464 542 1 19 851.2 0.0600 256 17 2.146 19.794 4.698 9.154 543 1 33 851.2 0.0600 256 17 2.146 4.698 19.794 9.154 544 1 33 851.2 0.0600 256 17 2.146 9.154 19.794 4.698 545 1 62 1362.2 0.0186 390 18 2.157 7.701 4.950 35.739 546 4 63 1062.0 0.0136 876 13 2.163 4.245 27.366 9.142 547 1 33 851.0 0.0624 256 17 2.179 4.698 9.142 19.814 548 1 33 851.0 0.0624 256 17 2.179 19.814 9.142 4.698 549 3 62 1062.0 0.0114 752 19 2.225 27.366 4.245 9.142 550 1 36 1204.8 0.0381 204 24 2.240 11.892 8.093 12.518 551 3 63 1408.4 0.0160 521 16 2.254 6.464 15.268 14.271 552 1 62 1204.8 0.0381 207 24 2.256 8.093 12.518 11.892 553 1 36 1293.9 0.0315 272 20 2.276 12.921 24.487 4.089 554 1 62 1204.8 0.0381 213 24 2.288 8.093 11.892 12.518 555 1 62 1204.8 0.0381 213 24 2.288 12.518 11.892 8.093 556 3 62 1073.0 0.0116 820 18 2.297 6.464 5.007 33.152 557 1 62 1293.9 0.0315 288 20 2.342 4.089 12.921 24.487 558 3 63 1408.4 0.0294 368 15 2.344 15.268 6.464 14.271 559 3 62 903.2 0.0196 692 18 2.386 28.595 9.142 3.455 560 1 61 1204.8 0.0381 248 24 2.469 8.093 12.518 11.892 561 1 61 1204.8 0.0381 248 24 2.469 11.892 8.093 12.518 562 1 61 1204.8 0.0381 248 24 2.469 12.518 11.892 8.093 563 1 33 1185.2 0.0380 288 22 2.530 7.696 6.464 23.826 564 1 33 1185.2 0.0380 288 22 2.530 23.826 6.464 7.696 565 1 62 1293.9 0.0315 336 20 2.530 24.487 4.089 12.921 566 1 62 1293.9 0.0315 336 20 2.530 12.921 4.089 24.487 567 3 62 903.2 0.0197 764 19 2.576 28.595 3.455 9.142 568 3 62 838.5 0.0207 824 20 2.694 33.406 3.172 7.914 569 3 62 851.0 0.0624 412 17 2.765 4.698 19.814 9.142 570 3 62 838.5 0.0218 824 21 2.817 7.914 3.172 33.406 571 3 63 1204.8 0.0381 374 24 3.032 11.892 8.093 12.518 572 3 62 851.2 0.0600 532 17 3.094 4.698 9.154 19.794 573 3 62 1185.2 0.0380 444 22 3.141 7.696 23.826 6.464 574 3 62 1184.2 0.0252 636 22 3.187 6.464 7.701 23.792 575 3 62 842.3 0.0444 776 16 3.203 33.406 7.914 3.186 576 3 62 1184.2 0.0252 648 22 3.217 7.701 6.464 23.792 577 3 62 851.2 0.0600 592 17 3.264 9.154 4.698 19.794 578 3 62 851.0 0.0624 592 17 3.314 19.814 4.698 9.142 579 3 63 1293.9 0.0315 580 20 3.324 24.487 12.921 4.089 580 3 62 1185.2 0.0380 636 22 3.760 23.826 7.696 6.464 581 3 63 1293.9 0.0315 784 20 3.865 12.921 24.487 4.089 [Pair 1/581] vol=321.6 ų, spg=72, dims= 6.463 6.465 7.697: 1 WP choices. WP #1: spg=72, count=1, dof=2, n_wps=3, wyckoff=[['8j', '4c'], ['4b']] ID 1-2: * 16 5 72 Ibam 2.63 8j 4c 4b , vol=321.6 ų 0.947, -6.534, 0.021, 0.002 11.655, 0.986, 0.179, -3.2, 10.4s [best-energy-ok] ID 2-3: * 16 5 72 Ibam 2.63 8j 4c 4b , vol=321.6 ų 0.957, -6.639, 0.003, 0.023 4.539, 0.998, 0.027, -0.3, 2.4s [best-energy-ok] ID 3-4: * 16 5 72 Ibam 2.63 8j 4c 4b , vol=321.6 ų 0.957, -6.639, 0.003, 0.023 4.539, 0.998, 0.027, -0.3, 2.3s ID 4-5: * 16 5 72 Ibam 2.63 8j 4c 4b , vol=321.6 ų 0.910, -3.722, 0.025, 0.035 22.908, 0.944, 0.693, -7.9, 20.0s ID 5-6: * 16 5 72 Ibam 2.63 8j 4c 4b , vol=321.6 ų 0.947, -6.534, 0.021, 0.002 11.595, 0.986, 0.177, -3.2, 2.1s ID 6-7: * 16 5 72 Ibam 2.63 8j 4c 4b , vol=321.6 ų 0.947, -6.534, 0.021, 0.013 11.597, 0.986, 0.177, -3.2, 2.3s ID 7-8: * 16 5 72 Ibam 2.63 8j 4c 4b , vol=321.6 ų 0.957, -6.639, 0.003, 0.023 4.539, 0.998, 0.027, -0.3, 2.5s ID 8-9: * 16 5 72 Ibam 2.63 8j 4c 4b , vol=321.6 ų 0.947, -6.534, 0.021, 0.013 11.654, 0.986, 0.179, -3.2, 2.5s ID 9-10: * 16 5 72 Ibam 2.63 8j 4c 4b , vol=321.6 ų 0.947, -6.534, 0.021, 0.013 11.654, 0.986, 0.179, -3.2, 2.2s ID 10-11: * 16 5 72 Ibam 2.63 8j 4c 4b , vol=321.6 ų 0.957, -6.639, 0.003, 0.023 4.539, 0.998, 0.027, -0.3, 2.0s ID 11-12: * 16 5 72 Ibam 2.63 8j 4c 4b , vol=321.6 ų 0.947, -6.534, 0.021, 0.013 11.597, 0.986, 0.177, -3.2, 2.1s Metrics: Wr=4.5389, R2=0.9978, Chi2=0.0272, score=-0.3243, accepted=True, E=-6.6395, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.5389, R2=0.9978, Chi2=0.0272 Best structure saved to 0510/cifs/Match_N3Rb_72.cif Accepted solution: spg=72, Wr=4.5389, R2=0.9978, Chi2=0.0272, score=-0.3243, E=-6.6395, dE=0.0000, Good fit found early: spg=72, R2=0.9978, Chi2=0.0272, dE_global=0.0000. Stopping search after pair 1/581 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 46.6s 2) Structure inference: 1m 55.8s Total: 10m 42.4s Best solution: spg=72, Wr=4.5389, R2=0.9978, Chi2=0.0272, score=-0.3243, E=-6.6395, dE=0.0000, Return best result in spg=72. Best inferred-SG score observed: -0.3243