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Cu2ILa2_187
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu2ILa2
Crystal Systemhexagonal
Input SG187
Solved SG187
R20.9973
Chi20.0266
Rwp/Wr5.1781
Statusaccepted
Valid Structures13
Candidates1192
Total Time18m 25.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs478
Refined Structures12
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
420 2 60 1061.4 0.0134 288 25 7.696 13.940 4.364 17.447 421 1 28 590.3 0.0582 194 21 7.785 7.398 4.574 17.447 422 5 62 501.8 0.0194 453 26 7.826 17.447 6.288 4.574 423 5 62 608.8 0.0171 457 24 7.933 17.484 8.467 4.112 424 2 44 846.9 0.0637 262 10 7.946 22.138 17.447 2.193 425 2 44 846.9 0.0637 262 10 7.946 17.447 22.138 2.193 426 2 71 830.3 0.0563 150 21 8.017 7.398 6.433 17.447 427 2 71 846.9 0.0637 268 10 8.037 2.193 17.447 22.138 428 2 60 1138.5 0.0115 300 28 8.061 11.513 13.368 7.398 429 1 31 590.3 0.0582 210 21 8.099 7.398 17.447 4.574 430 1 26 590.3 0.0582 210 21 8.099 7.398 17.447 4.574 431 1 28 590.3 0.0582 212 21 8.138 4.574 7.398 17.447 432 2 71 846.9 0.0637 278 10 8.186 2.193 22.138 17.447 433 2 71 830.3 0.0563 158 21 8.228 6.433 7.398 17.447 434 2 60 1061.4 0.0146 324 24 8.276 17.447 13.940 4.364 435 2 60 1138.5 0.0134 292 27 8.322 13.368 11.513 7.398 436 2 60 1061.4 0.0135 324 26 8.342 4.364 13.940 17.447 437 1 33 590.3 0.0708 140 29 8.353 4.574 7.398 17.447 438 2 60 1061.4 0.0135 340 25 8.386 13.940 17.447 4.364 439 2 60 1061.4 0.0134 340 26 8.517 4.364 17.447 13.940 440 4 38 590.3 0.0582 234 21 8.550 17.447 7.398 4.574 441 2 71 830.3 0.0563 172 21 8.584 7.398 17.447 6.433 442 2 60 1047.1 0.0244 280 20 8.599 17.447 8.809 6.813 443 1 31 590.3 0.0582 240 21 8.659 4.574 17.447 7.398 444 1 26 590.3 0.0582 240 21 8.659 4.574 17.447 7.398 445 2 71 830.3 0.0563 178 21 8.733 6.433 17.447 7.398 446 2 60 1061.4 0.0184 288 26 8.893 17.447 4.364 13.940 447 2 59 590.3 0.0582 255 21 8.925 7.398 4.574 17.447 448 2 59 590.3 0.0582 264 21 9.081 4.574 7.398 17.447 449 1 33 590.3 0.0865 140 30 9.203 4.574 17.447 7.398 450 2 25 590.3 0.0582 272 21 9.218 7.398 17.447 4.574 451 4 38 590.3 0.0582 276 21 9.285 17.447 4.574 7.398 452 5 62 1162.1 0.0096 970 13 9.469 17.447 17.598 3.785 453 3 57 590.3 0.0888 149 30 9.594 7.398 4.574 17.447 454 2 44 846.9 0.0637 382 10 9.595 22.138 2.193 17.447 455 2 44 846.9 0.0637 382 10 9.595 2.193 22.138 17.447 456 3 57 590.3 0.0582 299 21 9.664 17.447 4.574 7.398 457 2 25 590.3 0.0582 308 21 9.809 4.574 17.447 7.398 458 2 44 830.3 0.0563 228 21 9.884 17.447 7.398 6.433 459 2 44 830.3 0.0563 228 21 9.884 7.398 17.447 6.433 460 2 44 830.3 0.0563 236 21 10.056 17.447 6.433 7.398 461 2 44 830.3 0.0563 236 21 10.056 6.433 17.447 7.398 462 2 44 846.9 0.0637 422 10 10.085 2.193 17.447 22.138 463 2 44 846.9 0.0637 422 10 10.085 17.447 2.193 22.138 464 3 57 590.3 0.0582 332 21 10.184 17.447 7.398 4.574 465 3 57 590.3 0.0586 247 30 10.459 4.574 17.447 7.398 466 5 62 1162.1 0.0088 970 20 11.187 3.785 17.447 17.598 467 5 62 590.3 0.0708 265 29 11.492 4.574 17.447 7.398 468 10 63 590.3 0.1162 298 17 11.511 7.398 4.574 17.447 469 2 25 590.3 0.0582 428 21 11.563 4.574 7.398 17.447 470 2 44 830.3 0.0563 316 21 11.636 6.433 7.398 17.447 471 2 44 830.3 0.0563 316 21 11.636 7.398 6.433 17.447 472 5 62 1047.1 0.0244 730 20 13.885 6.813 17.447 8.809 473 5 62 1162.1 0.0082 1390 24 14.241 17.598 3.785 17.447 474 5 62 1061.4 0.0146 850 28 14.437 4.364 17.447 13.940 475 5 62 1061.4 0.0135 970 30 15.467 4.364 13.940 17.447 476 5 62 1061.4 0.0184 850 30 16.366 13.940 17.447 4.364 477 5 62 590.3 0.0865 455 30 16.591 4.574 7.398 17.447 478 5 62 1047.1 0.0244 1060 20 16.732 8.809 6.813 17.447 [Pair 1/478] vol=137.8 ų, spg=191, dims= 4.270 8.726: 2 WP choices. WP #1: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['1a'], ['2c']] WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['1a'], ['2d']] ID 1-1: * 5 2 191 P6/mmm 6.41 2c 1a 2d , vol=137.8 ų 0.319, -2.020, 0.190, 0.000 [Pair 2/478] vol=137.8 ų, spg=187, dims= 4.270 8.726: 4 WP choices. WP #1: spg=187, count=1, dof=1, n_wps=4, wyckoff=[['2g'], ['1f'], ['1e', '1c']] ID 2-3: * 5 3 187 P-6m2 6.41 2g 1f 1e 1c , vol=137.8 ų 0.924, -2.354, 0.112, 0.312 22.640, 0.947, 0.508, -7.7, 38.2s [best-energy-ok] ID 3-4: * 5 3 187 P-6m2 6.41 2g 1f 1e 1c , vol=137.8 ų 0.924, -2.354, 0.112, 0.312 22.640, 0.947, 0.508, -7.7, 30.0s ID 4-5: * 5 3 187 P-6m2 6.41 2g 1f 1e 1c , vol=137.8 ų 0.928, -2.363, 0.102, 0.132 24.336, 0.939, 0.587, -8.4, 33.7s ID 5-6: * 5 3 187 P-6m2 6.41 2g 1f 1e 1c , vol=137.8 ų 0.924, -2.354, 0.112, 0.318 22.626, 0.948, 0.507, -7.7, 29.7s [best-energy-ok] ID 6-7: * 5 3 187 P-6m2 6.41 2g 1f 1e 1c , vol=137.8 ų 0.924, -2.354, 0.112, 0.318 22.626, 0.948, 0.507, -7.7, 30.0s ID 7-8: * 5 3 187 P-6m2 6.41 2g 1f 1e 1c , vol=137.8 ų 0.928, -2.363, 0.102, 0.132 24.336, 0.939, 0.587, -8.4, 33.7s Metrics: Wr=22.6260, R2=0.9475, Chi2=0.5073, score=-7.7306, accepted=False, E=-2.3537, dE=0.0097 Final refinement results: Wr=22.6260, R2=0.9475, Chi2=0.5073 Best structure saved to 0510/cifs/Match_Cu2ILa2_187.cif WP #2: spg=187, count=1, dof=1, n_wps=4, wyckoff=[['1e', '1c'], ['1f'], ['2g']] ID 8-3: * 5 3 187 P-6m2 6.41 1e 1c 1f 2g , vol=137.8 ų 0.977, -4.540, 0.011, 0.223 5.178, 0.997, 0.027, -0.6, 2.6s [best-energy-ok] ID 9-4: * 5 3 187 P-6m2 6.41 1e 1c 1f 2g , vol=137.8 ų 0.977, -4.540, 0.011, 0.223 5.178, 0.997, 0.027, -0.6, 2.4s ID 10-5: * 5 3 187 P-6m2 6.41 1e 1c 1f 2g , vol=137.8 ų 0.980, -4.542, 0.009, 0.116 5.178, 0.997, 0.027, -0.6, 2.4s ID 11-6: * 5 3 187 P-6m2 6.41 1e 1c 1f 2g , vol=137.8 ų 0.981, -4.542, 0.008, 0.017 5.178, 0.997, 0.027, -0.6, 2.2s ID 12-7: * 5 3 187 P-6m2 6.41 1e 1c 1f 2g , vol=137.8 ų 0.981, -4.542, 0.008, 0.017 5.178, 0.997, 0.027, -0.6, 2.5s ID 13-8: * 5 3 187 P-6m2 6.41 1e 1c 1f 2g , vol=137.8 ų 0.980, -4.542, 0.009, 0.116 5.178, 0.997, 0.027, -0.6, 2.2s Metrics: Wr=5.1781, R2=0.9973, Chi2=0.0266, score=-0.5807, accepted=True, E=-4.5400, dE=0.0022 Early stop: excellent solution found. Final refinement results: Wr=5.1781, R2=0.9973, Chi2=0.0266 Best structure saved to 0510/cifs/Match_Cu2ILa2_187.cif Accepted solution: spg=187, Wr=5.1781, R2=0.9973, Chi2=0.0266, score=-0.5807, E=-4.5400, dE=0.0022, Good fit found early: spg=187, R2=0.9973, Chi2=0.0266, dE_global=0.0022. Stopping search after pair 2/478 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 46.8s 2) Structure inference: 4m 38.4s Total: 18m 25.1s Best solution: spg=187, Wr=5.1781, R2=0.9973, Chi2=0.0266, score=-0.5807, E=-4.5400, dE=0.0022, Return best result in spg=187. Best inferred-SG score observed: -0.5807