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CoNi2Ti_38
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCoNi2Ti
Crystal Systemorthorhombic
Input SG38
Solved SG17
R20.9982
Chi20.0299
Rwp/Wr4.1982
Statusaccepted
Valid Structures15
Candidates968
Total Time16m 40.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs399
Refined Structures15
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
344 3 62 383.4 0.0792 783 4 2.928 33.249 2.621 4.401 345 7 64 383.4 0.0792 784 4 2.930 4.401 33.249 2.621 346 2 20 371.0 0.0688 192 23 2.954 5.100 16.531 4.401 347 7 64 383.4 0.0792 806 4 2.971 2.621 33.249 4.401 348 1 58 642.1 0.0612 232 12 3.001 16.531 8.826 4.401 349 1 58 642.1 0.0612 232 12 3.001 8.826 16.531 4.401 350 2 38 371.0 0.0688 210 23 3.090 4.401 16.531 5.100 351 1 63 927.6 0.0458 404 6 3.111 2.159 13.527 31.765 352 5 57 377.6 0.0222 577 21 3.144 4.401 16.625 5.162 353 1 92 770.0 0.0245 222 26 3.214 6.423 18.665 354 5 57 383.4 0.0792 946 4 3.219 2.621 33.249 4.401 355 5 57 377.6 0.0222 606 21 3.222 5.162 16.625 4.401 356 5 57 359.7 0.0807 387 12 3.239 2.200 9.490 17.225 357 1 86 770.0 0.0245 240 25 3.279 6.423 18.665 358 5 57 383.4 0.0792 1004 4 3.316 4.401 33.249 2.621 359 3 36 371.0 0.0688 244 23 3.330 16.531 5.100 4.401 360 1 96 770.0 0.0245 240 26 3.342 6.423 18.665 361 5 57 377.6 0.0222 673 21 3.395 16.625 4.401 5.162 362 2 64 1212.8 0.0125 624 11 3.446 8.289 4.401 33.249 363 5 57 377.6 0.0222 694 21 3.448 16.625 5.162 4.401 364 7 64 371.0 0.0688 274 23 3.529 16.531 5.100 4.401 365 1 63 989.4 0.1113 144 11 3.581 17.659 4.544 12.330 366 5 57 383.4 0.0792 1194 4 3.616 33.249 2.621 4.401 367 2 64 1212.8 0.0125 696 11 3.640 4.401 8.289 33.249 368 5 57 383.4 0.0792 1236 4 3.679 33.249 4.401 2.621 369 2 64 1212.8 0.0125 740 11 3.753 8.289 33.249 4.401 370 2 64 1065.5 0.0242 622 9 3.828 7.303 4.413 33.062 371 2 64 1212.8 0.0125 796 11 3.893 4.401 33.249 8.289 372 2 38 371.0 0.0688 342 23 3.943 4.401 5.100 16.531 373 1 63 989.4 0.1113 176 11 3.959 17.659 12.330 4.544 374 2 64 1065.5 0.0242 676 9 3.990 4.413 7.303 33.062 375 2 64 1122.7 0.0682 258 10 4.019 33.249 4.401 7.673 376 1 63 989.4 0.1113 184 11 4.048 12.330 4.544 17.659 377 1 63 916.0 0.0563 412 9 4.050 12.330 33.762 2.200 378 2 64 1122.7 0.0682 270 10 4.112 33.249 7.673 4.401 379 2 64 1065.5 0.0242 738 9 4.169 7.303 33.062 4.413 380 4 55 595.5 0.0387 840 10 4.211 16.721 2.226 15.998 381 4 55 595.5 0.0387 840 10 4.211 2.226 16.721 15.998 382 2 64 1065.5 0.0242 780 9 4.286 4.413 33.062 7.303 383 1 96 614.1 0.0963 148 30 4.338 4.913 25.440 384 1 63 1000.2 0.0805 452 7 4.575 2.206 27.422 16.531 385 1 63 989.4 0.1113 236 11 4.584 12.330 17.659 4.544 386 4 62 595.5 0.0223 1136 14 4.588 15.998 2.226 16.721 387 1 92 804.8 0.0471 295 25 4.823 4.934 33.062 388 4 65 607.6 0.1607 396 9 4.920 17.067 2.225 15.998 389 1 63 989.4 0.1113 280 11 4.993 4.544 12.330 17.659 390 1 96 804.8 0.0471 328 25 5.085 4.934 33.062 391 1 63 989.4 0.1113 300 11 5.168 4.544 17.659 12.330 392 4 65 607.6 0.1607 486 9 5.451 2.225 17.067 15.998 393 4 62 595.5 0.0900 798 9 5.484 16.721 15.998 2.226 394 2 107 1026.5 0.0722 348 16 5.675 12.373 6.705 395 4 62 533.0 0.0967 1196 8 6.200 29.424 8.210 2.206 396 2 64 1122.7 0.0682 622 10 6.241 7.673 4.401 33.249 397 2 64 1122.7 0.0682 676 10 6.506 4.401 7.673 33.249 398 2 64 1122.7 0.0682 738 10 6.798 7.673 33.249 4.401 399 2 64 1122.7 0.0682 780 10 6.989 4.401 33.249 7.673 [Pair 1/399] vol=92.8 ų, spg=53, dims= 2.538 8.288 4.412: 1 WP choices. WP #1: spg=53, count=1, dof=1, n_wps=3, wyckoff=[['2d'], ['4g'], ['2b']] [Pair 2/399] vol=92.8 ų, spg=53, dims= 4.412 8.288 2.538: 1 WP choices. WP #1: spg=53, count=1, dof=1, n_wps=3, wyckoff=[['2d'], ['4g'], ['2b']] ID 1-3: * 8 4 53 Pmna 8.02 2d 4g 2b , vol=92.8 ų 0.868, -6.348, 0.138, 0.022 51.786, 0.724, 4.546, -20.5, 11.3s [best-energy-ok] ID 2-4: * 8 4 53 Pmna 8.02 2d 4g 2b , vol=92.8 ų 0.868, -6.348, 0.138, 0.022 51.786, 0.724, 4.546, -20.5, 3.6s ID 3-5: * 8 4 53 Pmna 8.02 2d 4g 2b , vol=92.8 ų 0.868, -6.348, 0.138, 0.072 51.760, 0.724, 4.542, -20.5, 3.5s [best-energy-ok] ID 4-6: * 8 4 53 Pmna 8.02 2d 4g 2b , vol=92.8 ų 0.868, -6.348, 0.138, 0.047 51.767, 0.724, 4.543, -20.5, 3.6s ID 5-7: * 8 4 53 Pmna 8.02 2d 4g 2b , vol=92.8 ų 0.868, -6.348, 0.138, 0.047 51.767, 0.724, 4.543, -20.5, 3.6s ID 6-8: * 8 4 53 Pmna 8.02 2d 4g 2b , vol=92.8 ų 0.868, -6.348, 0.138, 0.072 51.760, 0.724, 4.542, -20.5, 3.5s Metrics: Wr=51.7605, R2=0.7242, Chi2=4.5417, score=-20.5263, accepted=False, E=-6.3478, dE=0.0001 Final refinement results: Wr=51.7605, R2=0.7242, Chi2=4.5417 Best structure saved to 0510/cifs/Match_CoNi2Ti_53.cif [Pair 3/399] vol=92.8 ų, spg=17, dims= 2.538 4.412 8.288: 1 WP choices. WP #1: spg=17, count=1, dof=4, n_wps=4, wyckoff=[['2a'], ['2d', '2b'], ['2c']] ID 7-1: * 8 7 17 P2221 8.02 2a 2d 2b 2c , vol=92.8 ų 0.986, -6.837, 0.035, 0.082 4.347, 0.998, 0.032, -0.2, 2.3s [best-energy-ok] ID 8-2: * 8 7 17 P2221 8.02 2a 2d 2b 2c , vol=92.8 ų 0.986, -6.848, 0.034, 0.052 4.221, 0.998, 0.030, -0.2, 2.6s [best-energy-ok] ID 9-3: * 8 7 17 P2221 8.02 2a 2d 2b 2c , vol=92.8 ų 0.909, -6.602, 0.116, 0.034 57.765, 0.656, 5.657, -23.3, 7.7s ID 10-4: * 8 7 17 P2221 8.02 2a 2d 2b 2c , vol=92.8 ų 0.912, -6.520, 0.087, 0.041 50.134, 0.741, 4.261, -19.8, 5.2s ID 11-8: * 8 7 17 P2221 8.02 2a 2d 2b 2c , vol=92.8 ų 0.986, -6.847, 0.034, 0.092 4.323, 0.998, 0.032, -0.2, 3.4s ID 12-9: * 8 7 17 P2221 8.02 2a 2d 2b 2c , vol=92.8 ų 0.986, -6.837, 0.035, 0.091 4.198, 0.998, 0.030, -0.2, 2.3s [best-energy-ok] ID 13-10: * 8 7 17 P2221 8.02 2a 2d 2b 2c , vol=92.8 ų 0.986, -6.847, 0.034, 0.084 4.330, 0.998, 0.032, -0.2, 2.7s ID 14-11: * 8 7 17 P2221 8.02 2a 2d 2b 2c , vol=92.8 ų 0.986, -6.837, 0.035, 0.091 4.198, 0.998, 0.030, -0.2, 2.0s ID 15-12: * 8 7 17 P2221 8.02 2a 2d 2b 2c , vol=92.8 ų 0.909, -6.519, 0.087, 0.099 50.560, 0.737, 4.333, -20.0, 5.1s Metrics: Wr=4.1982, R2=0.9982, Chi2=0.0299, score=-0.1880, accepted=True, E=-6.8365, dE=0.0114 Early stop: excellent solution found. Final refinement results: Wr=4.1982, R2=0.9982, Chi2=0.0299 Best structure saved to 0510/cifs/Match_CoNi2Ti_17.cif Accepted solution: spg=17, Wr=4.1982, R2=0.9982, Chi2=0.0299, score=-0.1880, E=-6.8365, dE=0.0114, Good fit found early: spg=17, R2=0.9982, Chi2=0.0299, dE_global=0.0114. Stopping search after pair 3/399 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 05.0s 2) Structure inference: 2m 35.0s Total: 16m 40.1s Best solution: spg=17, Wr=4.1982, R2=0.9982, Chi2=0.0299, score=-0.1880, E=-6.8365, dE=0.0114, Return best result in spg=17. Best inferred-SG score observed: -0.1880