Back to search page
AuKTe_194
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaAuKTe
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.9971
Chi20.0706
Rwp/Wr5.2853
Statusaccepted
Valid Structures11
Candidates1638
Total Time8m 31.3s
Search Details
Phase 1 SGs152
Phase 2 Pairs408
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
357 3 59 1337.6 0.0204 504 9 7.352 20.257 8.243 8.010 358 6 46 1120.0 0.0048 1200 16 7.588 6.726 8.236 20.218 359 6 46 1120.0 0.0048 1152 17 7.651 8.236 6.726 20.218 360 6 46 1120.0 0.0048 1068 19 7.765 8.236 20.218 6.726 361 3 59 973.6 0.0730 279 9 7.774 20.257 8.243 5.830 362 10 62 708.6 0.0279 1206 6 7.855 10.090 4.260 16.487 363 10 62 708.6 0.0279 1206 6 7.855 16.487 4.260 10.090 364 6 46 1120.0 0.0048 1128 19 7.980 6.726 20.218 8.236 365 6 55 1191.6 0.0404 648 5 8.014 4.760 8.243 30.367 366 6 55 1191.6 0.0404 648 5 8.014 8.243 4.760 30.367 367 3 59 973.6 0.0730 306 9 8.142 20.257 5.830 8.243 368 5 62 1191.6 0.0404 720 5 8.447 4.760 30.367 8.243 369 5 62 1191.6 0.0404 720 5 8.447 8.243 30.367 4.760 370 5 62 1337.6 0.0204 720 9 8.787 8.243 20.257 8.010 371 3 59 1416.8 0.0315 630 7 9.000 13.474 10.090 10.421 372 6 38 1191.6 0.0404 840 5 9.124 30.367 8.243 4.760 373 3 59 1337.6 0.0204 828 9 9.423 8.243 20.257 8.010 374 3 59 1416.8 0.0315 711 7 9.561 10.090 13.474 10.421 375 6 55 1337.6 0.0204 864 9 9.626 8.243 8.010 20.257 376 3 59 1191.6 0.0404 954 5 9.724 8.243 30.367 4.760 377 3 59 1416.8 0.0315 738 7 9.741 10.090 10.421 13.474 378 6 38 1191.6 0.0404 960 5 9.754 30.367 4.760 8.243 379 3 59 1337.6 0.0204 936 9 10.019 8.243 8.010 20.257 380 5 62 1337.6 0.0204 936 9 10.019 8.243 8.010 20.257 381 5 62 1337.6 0.0204 936 9 10.019 20.257 8.243 8.010 382 6 38 1337.6 0.0204 960 9 10.146 20.257 8.243 8.010 383 3 59 973.6 0.0730 495 9 10.355 8.243 20.257 5.830 384 3 59 1191.6 0.0404 1098 5 10.432 4.760 30.367 8.243 385 5 62 1191.6 0.0404 1116 5 10.517 4.760 8.243 30.367 386 5 62 1191.6 0.0404 1116 5 10.517 30.367 8.243 4.760 387 3 59 1191.6 0.0404 1188 5 10.851 8.243 4.760 30.367 388 5 62 1191.6 0.0404 1188 5 10.851 30.367 4.760 8.243 389 5 62 1191.6 0.0404 1188 5 10.851 8.243 4.760 30.367 390 6 38 1191.6 0.0404 1236 5 11.068 8.243 30.367 4.760 391 3 59 973.6 0.0730 576 9 11.170 5.830 20.257 8.243 392 6 38 1337.6 0.0204 1176 9 11.230 8.243 20.257 8.010 393 3 59 1191.6 0.0404 1296 5 11.333 4.760 8.243 30.367 394 3 59 973.6 0.0730 630 9 11.682 8.243 5.830 20.257 395 6 38 1191.6 0.0404 1428 5 11.897 4.760 30.367 8.243 396 3 59 973.6 0.0730 684 9 12.173 5.830 8.243 20.257 397 6 55 1337.6 0.0204 1512 9 12.734 8.243 20.257 8.010 398 6 55 1337.6 0.0204 1512 9 12.734 20.257 8.243 8.010 399 6 38 1337.6 0.0204 1536 9 12.834 8.243 8.010 20.257 400 6 62 1416.8 0.0315 1314 7 12.998 10.090 13.474 10.421 401 6 55 1191.6 0.0404 1836 5 13.489 4.760 30.367 8.243 402 6 55 1191.6 0.0404 1836 5 13.489 30.367 4.760 8.243 403 6 62 1416.8 0.0315 1422 7 13.522 10.090 10.421 13.474 404 6 62 1416.8 0.0315 1422 7 13.522 13.474 10.090 10.421 405 6 38 1191.6 0.0404 2016 5 14.135 8.243 4.760 30.367 406 6 55 1191.6 0.0404 2052 5 14.261 30.367 8.243 4.760 407 6 55 1191.6 0.0404 2052 5 14.261 8.243 30.367 4.760 408 6 38 1191.6 0.0404 2088 5 14.385 4.760 8.243 30.367 [Pair 1/408] vol=197.8 ų, spg=194, dims= 4.760 10.082: 12 WP choices. WP #1: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2b'], ['2c']] ID 1-1: * 6 2 194 P63/mmc 6.11 2d 2b 2c , vol=197.8 ų 0.873, -1.875, 0.129, 0.000 32.882, 0.889, 2.734, -12.4, 34.6s [best-energy-ok] Metrics: Wr=32.8815, R2=0.8889, Chi2=2.7339, score=-12.3661, accepted=False, E=-1.8751, dE=0.0000 Final refinement results: Wr=32.8815, R2=0.8889, Chi2=2.7339 Best structure saved to 0510/cifs/Match_AuKTe_194.cif WP #2: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2b']] ID 2-1: * 6 2 194 P63/mmc 6.11 2d 2c 2b , vol=197.8 ų 0.770, -1.901, 0.126, 0.000 62.515, 0.598, 9.882, -26.1, 7.6s [best-energy-ok] Metrics: Wr=62.5152, R2=0.5983, Chi2=9.8822, score=-26.0850, accepted=False, E=-1.9008, dE=0.0000 WP #3: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2d'], ['2c']] ID 3-1: * 6 2 194 P63/mmc 6.11 2b 2d 2c , vol=197.8 ų 0.868, -1.910, 0.126, 0.000 34.845, 0.875, 3.070, -13.2, 30.9s [best-energy-ok] Metrics: Wr=34.8455, R2=0.8752, Chi2=3.0703, score=-13.2394, accepted=False, E=-1.9104, dE=0.0000 WP #4: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['2a'], ['2b']] ID 4-1: * 6 2 194 P63/mmc 6.11 2c 2a 2b , vol=197.8 ų 0.704, -2.097, 0.094, 0.000 71.508, 0.474, 12.930, -30.5, 7.4s [best-energy-ok] Metrics: Wr=71.5084, R2=0.4745, Chi2=12.9300, score=-30.4776, accepted=False, E=-2.0965, dE=0.0000 WP #5: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['2b'], ['2a']] ID 5-1: * 6 2 194 P63/mmc 6.11 2c 2b 2a , vol=197.8 ų 0.690, -1.112, 0.093, 0.000 WP #6: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2a'], ['2c'], ['2b']] ID 6-1: * 6 2 194 P63/mmc 6.11 2a 2c 2b , vol=197.8 ų 0.540, -2.203, 0.123, 0.000 WP #7: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2a'], ['2b'], ['2c']] ID 7-1: * 6 2 194 P63/mmc 6.11 2a 2b 2c , vol=197.8 ų 0.795, -1.226, 0.101, 0.000 61.634, 0.610, 9.606, -25.7, 2.8s WP #8: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2c'], ['2a']] ID 8-1: * 6 2 194 P63/mmc 6.11 2b 2c 2a , vol=197.8 ų 0.544, -2.649, 0.061, 0.000 WP #9: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['2c']] ID 9-1: * 6 2 194 P63/mmc 6.11 2b 2a 2c , vol=197.8 ų 0.852, -2.628, 0.047, 0.000 54.159, 0.699, 7.417, -22.1, 1.2s [best-energy-ok] Metrics: Wr=54.1590, R2=0.6985, Chi2=7.4169, score=-22.0992, accepted=False, E=-2.6282, dE=0.0211 WP #10: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2a'], ['2d'], ['2c']] ID 10-1: * 6 2 194 P63/mmc 6.11 2a 2d 2c , vol=197.8 ų 0.762, -1.848, 0.048, 0.000 WP #11: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2d'], ['2a'], ['2c']] ID 11-1: * 6 2 194 P63/mmc 6.11 2d 2a 2c , vol=197.8 ų 0.987, -3.183, 0.000, 0.000 5.285, 0.997, 0.071, -0.6, 2.3s [best-energy-ok] Metrics: Wr=5.2853, R2=0.9971, Chi2=0.0706, score=-0.6325, accepted=True, E=-3.1833, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=5.2853, R2=0.9971, Chi2=0.0706 Best structure saved to 0510/cifs/Match_AuKTe_194.cif Accepted solution: spg=194, Wr=5.2853, R2=0.9971, Chi2=0.0706, score=-0.6325, E=-3.1833, dE=0.0000, Good fit found early: spg=194, R2=0.9971, Chi2=0.0706, dE_global=0.0000. Stopping search after pair 1/408 and 11 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 10.4s 2) Structure inference: 2m 20.9s Total: 8m 31.3s Best solution: spg=194, Wr=5.2853, R2=0.9971, Chi2=0.0706, score=-0.6325, E=-3.1833, dE=0.0000, Return best result in spg=194. Best inferred-SG score observed: -0.6325