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BW2_140
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBW2
Crystal Systemtetragonal
Input SG140
Solved SG60
R20.9989
Chi20.0105
Rwp/Wr3.2446
Statusaccepted
Valid Structures10
Candidates658
Total Time29m 55.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs491
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
447 1 85 582.1 0.0795 162 28 3.168 12.507 3.721 448 2 51 412.2 0.1472 177 22 3.175 7.910 9.315 5.594 449 1 129 897.7 0.0659 133 26 3.191 12.507 5.739 450 2 62 470.5 0.1197 204 20 3.203 2.518 23.618 7.910 451 2 58 432.2 0.0898 267 21 3.205 15.803 4.889 5.594 452 2 58 432.2 0.0898 267 21 3.205 4.889 15.803 5.594 453 2 26 309.1 0.0901 644 12 3.240 3.955 2.797 27.945 454 1 62 646.4 0.0710 288 16 3.257 16.318 4.640 8.538 455 2 58 432.2 0.0898 276 21 3.258 15.803 5.594 4.889 456 2 58 432.2 0.0898 276 21 3.258 5.594 15.803 4.889 457 1 67 993.9 0.1702 145 10 3.271 7.910 7.645 16.435 458 2 51 412.2 0.1472 189 22 3.281 5.594 9.315 7.910 459 2 51 412.2 0.1472 189 22 3.281 9.315 5.594 7.910 460 2 62 435.3 0.1055 246 22 3.367 4.799 7.910 11.468 461 2 62 432.2 0.0898 300 21 3.397 4.889 5.594 15.803 462 2 62 412.2 0.1472 207 22 3.434 7.910 9.315 5.594 463 2 62 432.2 0.0898 312 21 3.464 5.594 4.889 15.803 464 2 26 309.1 0.0903 644 14 3.484 3.955 27.945 2.797 465 2 58 470.5 0.1189 353 14 3.552 2.518 23.618 7.910 466 2 58 470.5 0.1189 353 14 3.552 23.618 2.518 7.910 467 2 26 293.1 0.0926 622 17 3.689 3.955 26.346 2.813 468 1 180 1004.2 0.0484 186 29 3.717 13.728 6.153 469 2 58 470.5 0.1189 398 14 3.772 23.618 7.910 2.518 470 2 58 470.5 0.1189 398 14 3.772 7.910 23.618 2.518 471 2 62 412.2 0.1472 255 22 3.811 9.315 5.594 7.910 472 2 62 470.5 0.0999 396 18 3.949 23.618 7.910 2.518 473 2 62 470.5 0.0703 456 21 3.963 7.910 2.518 23.618 474 1 51 655.3 0.0971 282 19 3.990 4.424 5.594 26.480 475 1 51 655.3 0.0971 285 19 4.011 5.594 4.424 26.480 476 2 58 435.3 0.1627 250 23 4.123 7.910 11.468 4.799 477 2 58 435.3 0.1627 250 23 4.123 11.468 7.910 4.799 478 4 63 824.3 0.0324 685 17 4.267 7.910 18.630 5.594 479 2 62 435.3 0.1627 282 23 4.379 11.468 4.799 7.910 480 2 62 435.3 0.1627 282 23 4.379 7.910 4.799 11.468 481 3 58 412.2 0.1472 340 22 4.401 7.910 9.315 5.594 482 3 58 412.2 0.1472 340 22 4.401 9.315 7.910 5.594 483 1 180 885.1 0.0979 163 30 4.402 9.264 11.908 484 1 62 655.3 0.0971 360 19 4.508 4.424 5.594 26.480 485 1 62 655.3 0.0971 372 19 4.582 5.594 4.424 26.480 486 2 62 470.5 0.1223 396 21 4.607 2.518 7.910 23.618 487 4 63 980.6 0.0512 566 19 5.354 5.594 6.066 28.902 488 4 63 979.9 0.0502 556 22 5.642 6.033 5.620 28.902 489 4 63 993.9 0.1702 498 10 6.061 7.910 7.645 16.435 490 4 63 993.9 0.1702 561 10 6.433 16.435 7.910 7.645 491 4 63 993.9 0.1702 651 10 6.930 7.910 16.435 7.645 [Pair 1/491] vol=150.1 ų, spg=139, dims= 5.593 4.797: 1 WP choices. WP #1: spg=139, count=1, dof=2, n_wps=3, wyckoff=[['4e'], ['4e', '4c']] [Pair 2/491] vol=150.1 ų, spg=140, dims= 5.593 4.797: 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 16.75 4c 8h , vol=150.1 ų 0.985, -10.539, 0.154, 0.066 3.533, 0.999, 0.013, 0.1, 9.7s [best-energy-ok] ID 2-3: * 12 3 140 I4/mcm 16.75 4c 8h , vol=150.1 ų 0.985, -10.539, 0.154, 0.066 3.533, 0.999, 0.013, 0.1, 2.2s ID 3-4: * 12 3 140 I4/mcm 16.75 4c 8h , vol=150.1 ų 0.985, -10.539, 0.154, 0.066 3.533, 0.999, 0.013, 0.1, 2.0s ID 4-5: * 12 3 140 I4/mcm 16.75 4c 8h , vol=150.1 ų 0.985, -10.539, 0.154, 0.066 3.533, 0.999, 0.013, 0.1, 2.0s Metrics: Wr=3.5333, R2=0.9987, Chi2=0.0125, score=0.0823, accepted=True, E=-10.5388, dE=0.0000 Final refinement results: Wr=3.5333, R2=0.9987, Chi2=0.0125 Best structure saved to 0510/cifs/Match_BW2_140.cif Accepted solution: spg=140, Wr=3.5333, R2=0.9987, Chi2=0.0125, score=0.0823, E=-10.5388, 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 16.75 4a 8h , vol=150.1 ų 0.988, -11.117, 0.001, 0.066 3.253, 0.999, 0.011, 0.2, 1.4s [best-energy-ok] ID 6-3: * 12 3 140 I4/mcm 16.75 4a 8h , vol=150.1 ų 0.988, -11.117, 0.001, 0.026 3.251, 0.999, 0.011, 0.2, 1.4s [best-energy-ok] ID 7-4: * 12 3 140 I4/mcm 16.75 4a 8h , vol=150.1 ų 0.988, -11.117, 0.001, 0.026 3.251, 0.999, 0.011, 0.2, 1.3s ID 8-5: * 12 3 140 I4/mcm 16.75 4a 8h , vol=150.1 ų 0.988, -11.117, 0.001, 0.066 3.253, 0.999, 0.011, 0.2, 1.6s Metrics: Wr=3.2513, R2=0.9989, Chi2=0.0106, score=0.1958, accepted=True, E=-11.1172, dE=0.0000 Final refinement results: Wr=3.2513, R2=0.9989, Chi2=0.0106 Best structure saved to 0510/cifs/Match_BW2_140.cif Accepted solution: spg=140, Wr=3.2513, R2=0.9989, Chi2=0.0106, score=0.1958, E=-11.1172, dE=0.0000, Good fit found for spg=140, but skipping early stop because only 8 structures have been explored [Pair 3/491] vol=150.1 ų, spg=107, dims= 5.593 4.797: 1 WP choices. WP #1: spg=107, count=1, dof=6, n_wps=6, wyckoff=[['2a', '2a'], ['2a', '2a', '2a', '2a']] [Pair 4/491] vol=300.1 ų, spg=65, dims= 7.910 4.797 7.910: 1 WP choices. WP #1: spg=65, count=1, dof=5, n_wps=7, wyckoff=[['4j', '4i'], ['4j', '4i', '4i', '2c', '2a']] [Pair 5/491] vol=150.1 ų, spg=60, dims= 5.594 5.593 4.797: 1 WP choices. WP #1: spg=60, count=16, dof=4, n_wps=2, wyckoff=[['4c'], ['8d']] ID 9-3: * 12 7 60 Pbcn 16.75 4c 8d , vol=150.1 ų 0.988, -11.115, 0.002, 0.277 3.245, 0.999, 0.011, 0.2, 2.6s [best-energy-ok] ID 10-4: * 12 7 60 Pbcn 16.75 4c 8d , vol=150.1 ų 0.988, -11.116, 0.001, 0.128 3.248, 0.999, 0.011, 0.2, 2.7s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.2446, R2=0.9989, Chi2=0.0105, score=0.1985, accepted=True, E=-11.1147, dE=0.0025 Early stop: excellent solution found. Final refinement results: Wr=3.2446, R2=0.9989, Chi2=0.0105 Best structure saved to 0510/cifs/Match_BW2_60.cif Accepted solution: spg=60, Wr=3.2446, R2=0.9989, Chi2=0.0105, score=0.1985, E=-11.1147, dE=0.0025, Good fit found early: spg=60, R2=0.9989, Chi2=0.0105, dE_global=0.0025. Stopping search after pair 5/491 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 59.4s 2) Structure inference: 16m 55.9s Total: 29m 55.4s Best solution: spg=60, Wr=3.2446, R2=0.9989, Chi2=0.0105, score=0.1985, E=-11.1147, dE=0.0025, Return best result in spg=60. Best inferred-SG score observed: 0.1985