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Cu2NiSe4Sn_82
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu2NiSe4Sn
Crystal Systemtetragonal
Input SG82
Solved SG121
R20.9986
Chi20.0136
Rwp/Wr3.7301
Statusaccepted
Valid Structures19
Candidates1036
Total Time12m 40.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs373
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
318 3 55 760.5 0.1118 382 18 7.349 11.237 9.755 6.938 319 3 55 760.5 0.1118 382 18 7.349 9.755 11.237 6.938 320 3 55 767.0 0.0976 349 22 7.351 10.101 6.518 11.651 321 3 55 767.0 0.0976 349 22 7.351 6.518 10.101 11.651 322 2 27 760.5 0.1118 384 18 7.368 11.237 6.938 9.755 323 4 57 654.4 0.0858 530 19 7.411 10.101 12.487 5.188 324 14 25 205.1 0.1410 748 30 7.486 6.932 4.002 7.394 325 2 27 760.5 0.1118 400 18 7.520 9.755 6.938 11.237 326 4 57 760.5 0.1118 402 18 7.539 6.938 9.755 11.237 327 6 26 360.8 0.1341 1176 11 7.593 2.311 6.524 23.935 328 6 26 360.8 0.1341 1176 11 7.593 2.311 23.935 6.524 329 6 26 354.0 0.1005 680 26 7.644 10.101 13.166 2.662 330 3 38 760.5 0.1118 426 18 7.761 6.938 11.237 9.755 331 4 57 784.3 0.0601 812 15 7.791 20.147 14.920 2.609 332 4 57 760.5 0.1118 430 18 7.797 6.938 11.237 9.755 333 3 38 767.0 0.0976 393 22 7.800 11.651 6.518 10.101 334 3 38 760.5 0.1118 450 18 7.976 6.938 9.755 11.237 335 2 34 721.6 0.0982 428 23 8.086 6.524 23.935 4.621 336 2 34 721.6 0.0982 428 23 8.086 23.935 6.524 4.621 337 2 27 721.6 0.0982 428 23 8.086 6.524 23.935 4.621 338 10 63 721.6 0.0971 479 21 8.152 23.935 6.524 4.621 339 10 63 760.5 0.1129 554 15 8.154 11.237 9.755 6.938 340 3 38 721.6 0.0474 723 25 8.178 4.621 6.524 23.935 341 2 34 721.6 0.0982 444 23 8.235 4.621 23.935 6.524 342 2 34 721.6 0.0982 444 23 8.235 23.935 4.621 6.524 343 10 63 654.4 0.0858 661 19 8.276 10.101 12.487 5.188 344 10 63 653.5 0.0715 706 21 8.334 6.277 13.046 7.980 345 3 58 721.6 0.0982 510 23 8.826 4.621 23.935 6.524 346 3 58 721.6 0.0982 510 23 8.826 23.935 4.621 6.524 347 3 55 721.6 0.0982 521 23 8.921 6.524 23.935 4.621 348 3 55 721.6 0.0982 521 23 8.921 23.935 6.524 4.621 349 7 40 653.5 0.0715 812 21 8.938 7.980 13.046 6.277 350 6 26 354.0 0.1005 936 26 8.968 2.662 13.166 10.101 351 6 26 354.0 0.1005 936 26 8.968 2.662 10.101 13.166 352 3 58 721.6 0.0982 538 23 9.065 6.524 23.935 4.621 353 3 58 721.6 0.0982 538 23 9.065 23.935 6.524 4.621 354 10 63 721.6 0.0474 1091 21 9.240 6.524 23.935 4.621 355 2 34 721.6 0.0982 580 23 9.412 6.524 4.621 23.935 356 2 34 721.6 0.0982 580 23 9.412 4.621 6.524 23.935 357 7 40 721.6 0.0474 1148 21 9.479 4.621 23.935 6.524 358 4 57 721.6 0.0982 640 23 9.887 6.524 23.935 4.621 359 7 40 654.4 0.0858 952 19 9.932 5.188 12.487 10.101 360 7 40 760.5 0.1129 900 15 10.394 6.938 9.755 11.237 361 9 62 654.4 0.0858 1058 19 10.470 5.188 10.101 12.487 362 9 62 653.5 0.0715 1124 21 10.516 13.046 7.980 6.277 363 4 57 721.6 0.0982 742 23 10.646 23.935 6.524 4.621 364 9 62 784.3 0.0504 1864 14 10.656 14.920 2.609 20.147 365 9 62 653.5 0.0715 1164 21 10.702 7.980 6.277 13.046 366 9 62 658.0 0.0908 1652 12 10.822 26.333 10.101 2.474 367 9 62 784.3 0.0542 1864 14 10.969 20.147 2.609 14.920 368 9 62 654.4 0.0858 1258 19 11.417 12.487 5.188 10.101 369 9 62 721.6 0.0982 862 23 11.475 4.621 23.935 6.524 370 7 40 721.6 0.0971 1352 21 13.696 4.621 6.524 23.935 371 9 62 721.6 0.0982 1542 23 15.347 4.621 6.524 23.935 372 9 62 721.6 0.0982 1622 23 15.740 6.524 4.621 23.935 373 9 62 721.6 0.0982 1622 23 15.740 23.935 4.621 6.524 [Pair 1/373] vol=360.7 ų, spg=97, dims= 5.642 11.334: 1 WP choices. WP #1: spg=97, count=1, dof=1, n_wps=4, wyckoff=[['4c'], ['2b'], ['8j'], ['2a']] ID 1-1: * 16 3 97 I422 5.71 4c 2b 8j 2a , vol=360.7 ų 0.324, -3.362, 0.030, 0.011 ID 2-3: * 16 3 97 I422 5.71 4c 2b 8j 2a , vol=360.7 ų 0.218, -3.320, 0.047, 0.175 ID 3-4: * 16 3 97 I422 5.71 4c 2b 8j 2a , vol=360.7 ų 0.218, -3.320, 0.047, 0.175 ID 4-5: * 16 3 97 I422 5.71 4c 2b 8j 2a , vol=360.7 ų 0.324, -3.362, 0.030, 0.011 [Pair 2/373] vol=360.7 ų, spg=87, dims= 5.642 11.334: 1 WP choices. WP #1: spg=87, count=1, dof=2, n_wps=4, wyckoff=[['4d'], ['2a'], ['8h'], ['2b']] ID 5-3: * 16 4 87 I4/m 5.71 4d 2a 8h 2b , vol=360.7 ų 0.428, -2.744, 0.243, 0.012 ID 6-5: * 16 4 87 I4/m 5.71 4d 2a 8h 2b , vol=360.7 ų 0.428, -2.744, 0.243, 0.012 ID 7-9: * 16 4 87 I4/m 5.71 4d 2a 8h 2b , vol=360.7 ų 0.428, -2.744, 0.243, 0.012 [Pair 3/373] vol=360.7 ų, spg=121, dims= 5.642 11.334: 2 WP choices. WP #1: spg=121, count=1, dof=2, n_wps=4, wyckoff=[['4d'], ['2b'], ['8i'], ['2a']] ID 8-1: * 16 4 121 I-42m 5.71 4d 2b 8i 2a , vol=360.7 ų 0.987, -4.266, 0.002, 0.052 3.735, 0.999, 0.014, 0.0, 10.2s [best-energy-ok] ID 9-3: * 16 4 121 I-42m 5.71 4d 2b 8i 2a , vol=360.7 ų 0.987, -4.267, 0.002, 0.064 3.806, 0.999, 0.014, -0.0, 2.8s ID 10-4: * 16 4 121 I-42m 5.71 4d 2b 8i 2a , vol=360.7 ų 0.987, -4.266, 0.002, 0.049 3.730, 0.999, 0.014, 0.0, 3.4s [best-energy-ok] ID 11-5: * 16 4 121 I-42m 5.71 4d 2b 8i 2a , vol=360.7 ų 0.987, -4.266, 0.002, 0.052 3.802, 0.999, 0.014, -0.0, 3.1s ID 12-7: * 16 4 121 I-42m 5.71 4d 2b 8i 2a , vol=360.7 ų 0.643, 3.769, 0.035, 0.068 ID 13-8: * 16 4 121 I-42m 5.71 4d 2b 8i 2a , vol=360.7 ų 0.987, -4.259, 0.003, 0.410 4.553, 0.998, 0.020, -0.3, 3.2s ID 14-9: * 16 4 121 I-42m 5.71 4d 2b 8i 2a , vol=360.7 ų 0.987, -4.259, 0.003, 0.410 3.803, 0.999, 0.014, -0.0, 3.2s ID 15-11: * 16 4 121 I-42m 5.71 4d 2b 8i 2a , vol=360.7 ų 0.987, -4.266, 0.002, 0.049 3.802, 0.999, 0.014, -0.0, 3.1s ID 16-12: * 16 4 121 I-42m 5.71 4d 2b 8i 2a , vol=360.7 ų 0.987, -4.267, 0.002, 0.064 3.806, 0.999, 0.014, -0.0, 2.6s ID 17-13: * 16 4 121 I-42m 5.71 4d 2b 8i 2a , vol=360.7 ų 0.664, -3.243, 0.116, 0.457 ID 18-14: * 16 4 121 I-42m 5.71 4d 2b 8i 2a , vol=360.7 ų 0.987, -4.267, 0.002, 0.026 3.806, 0.999, 0.014, -0.0, 2.6s ID 19-15: * 16 4 121 I-42m 5.71 4d 2b 8i 2a , vol=360.7 ų 0.987, -4.267, 0.002, 0.064 3.730, 0.999, 0.014, 0.0, 3.7s Metrics: Wr=3.7301, R2=0.9986, Chi2=0.0136, score=0.0031, accepted=True, E=-4.2665, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.7301, R2=0.9986, Chi2=0.0136 Best structure saved to 0510/cifs/Match_Cu2NiSe4Sn_121.cif Accepted solution: spg=121, Wr=3.7301, R2=0.9986, Chi2=0.0136, score=0.0031, E=-4.2665, dE=0.0002, Good fit found early: spg=121, R2=0.9986, Chi2=0.0136, dE_global=0.0002. Stopping search after pair 3/373 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 04.3s 2) Structure inference: 2m 36.3s Total: 12m 40.6s Best solution: spg=121, Wr=3.7301, R2=0.9986, Chi2=0.0136, score=0.0031, E=-4.2665, dE=0.0002, Return best result in spg=121. Best inferred-SG score observed: 0.0031