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Cu2Se4SnZn_82
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu2Se4SnZn
Crystal Systemtetragonal
Input SG82
Solved SG121
R20.9987
Chi20.0126
Rwp/Wr3.5573
Statusaccepted
Valid Structures18
Candidates1223
Total Time16m 21.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs491
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
435 3 55 713.3 0.0752 426 24 6.112 13.714 10.323 5.038 436 3 55 713.3 0.0752 426 24 6.112 10.323 13.714 5.038 437 14 25 228.3 0.1696 724 24 6.242 14.132 2.137 7.557 438 1 82 1435.2 0.1023 280 15 6.362 9.184 17.016 439 14 25 206.8 0.1714 824 24 6.365 10.323 2.303 8.701 440 1 60 1495.4 0.1532 241 12 6.383 10.323 10.887 13.306 441 1 60 1495.4 0.1532 241 12 6.383 10.887 10.323 13.306 442 1 60 1495.4 0.1532 241 12 6.383 13.306 10.323 10.887 443 1 60 1495.4 0.1532 241 12 6.383 13.306 10.887 10.323 444 1 60 1495.4 0.1532 244 12 6.422 10.323 13.306 10.887 445 1 60 1495.4 0.1532 244 12 6.422 10.887 13.306 10.323 446 6 26 348.0 0.2055 544 19 6.453 8.180 6.653 6.395 447 3 38 713.3 0.0752 480 24 6.488 5.038 13.714 10.323 448 1 60 1396.1 0.1654 258 12 6.578 10.076 6.711 20.646 449 1 60 1396.1 0.1654 258 12 6.578 20.646 6.711 10.076 450 9 62 829.3 0.0165 1490 23 6.581 22.863 10.323 3.514 451 1 60 1396.1 0.1654 262 12 6.629 20.646 10.076 6.711 452 1 60 1396.1 0.1654 262 12 6.629 6.711 10.076 20.646 453 10 63 693.9 0.0529 721 23 6.676 6.382 13.337 8.152 454 1 61 1495.4 0.1532 264 12 6.680 10.323 10.887 13.306 455 1 61 1495.4 0.1532 264 12 6.680 10.323 13.306 10.887 456 1 61 1495.4 0.1532 264 12 6.680 10.887 10.323 13.306 457 1 61 1495.4 0.1532 264 12 6.680 10.887 13.306 10.323 458 1 61 1495.4 0.1532 264 12 6.680 13.306 10.323 10.887 459 1 61 1495.4 0.1532 264 12 6.680 13.306 10.887 10.323 460 3 38 713.3 0.0752 516 24 6.727 5.038 10.323 13.714 461 1 60 1396.1 0.1654 272 12 6.754 10.076 20.646 6.711 462 1 60 1396.1 0.1654 272 12 6.754 6.711 20.646 10.076 463 6 26 348.0 0.2055 608 19 6.822 6.395 6.653 8.180 464 10 63 713.3 0.0770 596 21 6.849 13.714 10.323 5.038 465 4 57 713.3 0.0752 550 24 6.945 10.323 13.714 5.038 466 1 61 1396.1 0.1654 288 12 6.950 10.076 20.646 6.711 467 1 61 1396.1 0.1654 288 12 6.950 20.646 10.076 6.711 468 1 61 1396.1 0.1654 288 12 6.950 6.711 10.076 20.646 469 1 61 1396.1 0.1654 288 12 6.950 6.711 20.646 10.076 470 1 61 1396.1 0.1654 288 12 6.950 10.076 6.711 20.646 471 1 61 1396.1 0.1654 288 12 6.950 20.646 6.711 10.076 472 2 121 1435.2 0.1023 344 15 7.052 9.184 17.016 473 6 26 371.1 0.0878 1096 21 7.059 2.088 18.263 9.734 474 14 25 206.8 0.1714 1024 24 7.096 8.701 2.303 10.323 475 7 40 693.9 0.0529 820 23 7.119 8.152 13.337 6.382 476 6 26 371.1 0.0806 1096 23 7.127 2.088 9.734 18.263 477 1 82 1394.8 0.1725 256 14 7.155 10.364 12.985 478 9 62 829.3 0.0152 1770 26 7.366 22.863 3.514 10.323 479 2 121 1394.8 0.1725 272 14 7.375 10.364 12.985 480 10 63 713.3 0.0752 704 24 7.857 10.323 13.714 5.038 481 3 38 796.7 0.1011 522 23 7.888 5.161 23.202 6.653 482 3 55 796.7 0.1011 528 23 7.934 23.202 6.653 5.161 483 3 55 796.7 0.1011 528 23 7.934 6.653 23.202 5.161 484 9 62 693.9 0.0529 1138 23 8.387 13.337 8.152 6.382 485 9 62 693.9 0.0529 1218 23 8.676 8.152 6.382 13.337 486 14 25 228.3 0.1696 1424 24 8.754 7.557 2.137 14.132 487 7 40 713.3 0.0770 1024 21 8.977 5.038 10.323 13.714 488 3 38 796.7 0.1011 726 23 9.303 5.161 6.653 23.202 489 7 40 713.3 0.0752 988 24 9.308 5.038 13.714 10.323 490 9 62 713.3 0.0752 1112 24 9.875 5.038 10.323 13.714 491 9 62 713.3 0.0752 1312 24 10.726 13.714 5.038 10.323 [Pair 1/491] vol=382.6 ų, spg=97, dims= 5.773 11.479: 1 WP choices. WP #1: spg=97, count=1, dof=1, n_wps=4, wyckoff=[['4c'], ['8j'], ['2b'], ['2a']] ID 1-1: * 16 3 97 I422 5.44 4c 8j 2b 2a , vol=382.6 ų 0.339, -3.053, 0.024, 0.030 ID 2-3: * 16 3 97 I422 5.44 4c 8j 2b 2a , vol=382.6 ų 0.201, -2.935, 0.043, 0.149 ID 3-4: * 16 3 97 I422 5.44 4c 8j 2b 2a , vol=382.6 ų 0.201, -2.935, 0.043, 0.149 ID 4-5: * 16 3 97 I422 5.44 4c 8j 2b 2a , vol=382.6 ų 0.339, -3.053, 0.024, 0.030 [Pair 2/491] vol=382.6 ų, spg=87, dims= 5.773 11.479: 1 WP choices. WP #1: spg=87, count=1, dof=2, n_wps=4, wyckoff=[['4d'], ['8h'], ['2a'], ['2b']] ID 5-3: * 16 4 87 I4/m 5.44 4d 8h 2a 2b , vol=382.6 ų 0.428, -2.079, 0.233, 0.050 ID 6-4: * 16 4 87 I4/m 5.44 4d 8h 2a 2b , vol=382.6 ų 0.640, 4.530, 0.030, 0.048 ID 7-5: * 16 4 87 I4/m 5.44 4d 8h 2a 2b , vol=382.6 ų 0.428, -2.079, 0.233, 0.050 ID 8-9: * 16 4 87 I4/m 5.44 4d 8h 2a 2b , vol=382.6 ų 0.428, -2.079, 0.233, 0.050 [Pair 3/491] vol=382.6 ų, spg=121, dims= 5.773 11.479: 2 WP choices. WP #1: spg=121, count=1, dof=2, n_wps=4, wyckoff=[['4d'], ['8i'], ['2b'], ['2a']] ID 9-1: * 16 4 121 I-42m 5.44 4d 8i 2b 2a , vol=382.6 ų 0.987, -3.819, 0.000, 0.022 3.570, 0.999, 0.013, 0.1, 10.6s [best-energy-ok] ID 10-3: * 16 4 121 I-42m 5.44 4d 8i 2b 2a , vol=382.6 ų 0.987, -3.819, 0.000, 0.058 3.580, 0.999, 0.013, 0.1, 3.3s ID 11-4: * 16 4 121 I-42m 5.44 4d 8i 2b 2a , vol=382.6 ų 0.987, -3.819, 0.000, 0.008 3.564, 0.999, 0.013, 0.1, 2.8s [best-energy-ok] ID 12-5: * 16 4 121 I-42m 5.44 4d 8i 2b 2a , vol=382.6 ų 0.987, -3.819, 0.000, 0.022 3.579, 0.999, 0.013, 0.1, 3.1s ID 13-8: * 16 4 121 I-42m 5.44 4d 8i 2b 2a , vol=382.6 ų 0.987, -3.816, 0.001, 0.302 3.557, 0.999, 0.013, 0.1, 2.7s [best-energy-ok] ID 14-9: * 16 4 121 I-42m 5.44 4d 8i 2b 2a , vol=382.6 ų 0.987, -3.816, 0.001, 0.302 3.580, 0.999, 0.013, 0.1, 2.6s ID 15-11: * 16 4 121 I-42m 5.44 4d 8i 2b 2a , vol=382.6 ų 0.987, -3.819, 0.000, 0.008 3.579, 0.999, 0.013, 0.1, 2.9s ID 16-12: * 16 4 121 I-42m 5.44 4d 8i 2b 2a , vol=382.6 ų 0.987, -3.819, 0.000, 0.058 3.580, 0.999, 0.013, 0.1, 3.1s ID 17-14: * 16 4 121 I-42m 5.44 4d 8i 2b 2a , vol=382.6 ų 0.987, -3.819, 0.000, 0.032 3.580, 0.999, 0.013, 0.1, 2.7s ID 18-15: * 16 4 121 I-42m 5.44 4d 8i 2b 2a , vol=382.6 ų 0.987, -3.819, 0.000, 0.058 3.566, 0.999, 0.013, 0.1, 3.1s Metrics: Wr=3.5573, R2=0.9987, Chi2=0.0126, score=0.0726, accepted=True, E=-3.8165, dE=0.0028 Early stop: excellent solution found. Final refinement results: Wr=3.5573, R2=0.9987, Chi2=0.0126 Best structure saved to 0510/cifs/Match_Cu2Se4SnZn_121.cif Accepted solution: spg=121, Wr=3.5573, R2=0.9987, Chi2=0.0126, score=0.0726, E=-3.8165, dE=0.0028, Good fit found early: spg=121, R2=0.9987, Chi2=0.0126, dE_global=0.0028. Stopping search after pair 3/491 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 49.0s 2) Structure inference: 2m 32.8s Total: 16m 21.7s Best solution: spg=121, Wr=3.5573, R2=0.9987, Chi2=0.0126, score=0.0726, E=-3.8165, dE=0.0028, Return best result in spg=121. Best inferred-SG score observed: 0.0726