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Dy6FeTe2_189
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaDy6FeTe2
Crystal Systemhexagonal
Input SG189
Solved SG150
R20.9985
Chi20.0228
Rwp/Wr3.8267
Statusaccepted
Valid Structures13
Candidates562
Total Time13m 00.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs351
Refined Structures12
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
290 2 71 1077.7 0.0470 196 20 2.942 4.543 8.218 28.863 291 1 47 1091.8 0.0589 150 22 2.967 7.952 9.514 14.432 292 1 47 1091.8 0.0589 150 22 2.967 7.952 14.432 9.514 293 1 47 1091.8 0.0589 150 22 2.967 9.514 7.952 14.432 294 1 47 1091.8 0.0589 150 22 2.967 9.514 14.432 7.952 295 1 47 1091.8 0.0589 150 22 2.967 14.432 7.952 9.514 296 1 47 1091.8 0.0589 150 22 2.967 14.432 9.514 7.952 297 1 47 1077.7 0.0470 200 20 2.972 4.543 28.863 8.218 298 1 47 1077.7 0.0470 200 20 2.972 4.543 8.218 28.863 299 1 47 1077.7 0.0470 200 20 2.972 28.863 4.543 8.218 300 1 47 1077.7 0.0470 200 20 2.972 28.863 8.218 4.543 301 1 47 1077.7 0.0470 200 20 2.972 8.218 4.543 28.863 302 1 47 1077.7 0.0470 200 20 2.972 8.218 28.863 4.543 303 1 46 1091.8 0.0589 151 22 2.977 9.514 14.432 7.952 304 1 58 1080.4 0.0588 162 21 2.998 10.299 8.383 12.514 305 1 58 1080.4 0.0588 162 21 2.998 8.383 10.299 12.514 306 1 46 1091.8 0.0589 158 22 3.045 9.514 7.952 14.432 307 1 46 1091.8 0.0589 161 22 3.074 7.952 14.432 9.514 308 1 38 1020.4 0.0842 133 22 3.115 14.432 8.892 7.952 309 1 55 1020.4 0.0842 135 22 3.139 7.952 8.892 14.432 310 1 55 1020.4 0.0842 135 22 3.139 8.892 7.952 14.432 311 1 38 1020.4 0.0842 135 22 3.139 14.432 7.952 8.892 312 1 58 1080.4 0.0588 180 21 3.160 12.514 8.383 10.299 313 1 58 1080.4 0.0588 180 21 3.160 8.383 12.514 10.299 314 1 21 1406.8 0.0310 244 20 3.172 12.687 26.615 4.166 315 1 21 1393.7 0.0338 214 22 3.205 13.396 5.828 17.853 316 1 86 884.8 0.1013 112 28 3.218 8.380 12.598 317 1 47 1020.4 0.0842 145 22 3.253 7.952 8.892 14.432 318 1 47 1020.4 0.0842 145 22 3.253 8.892 7.952 14.432 319 1 47 1020.4 0.0842 145 22 3.253 7.952 14.432 8.892 320 1 47 1020.4 0.0842 145 22 3.253 8.892 14.432 7.952 321 1 47 1020.4 0.0842 145 22 3.253 14.432 7.952 8.892 322 1 47 1020.4 0.0842 145 22 3.253 14.432 8.892 7.952 323 1 58 1080.4 0.0588 198 21 3.314 10.299 12.514 8.383 324 1 58 1080.4 0.0588 198 21 3.314 12.514 10.299 8.383 325 1 58 1091.8 0.0589 189 22 3.330 7.952 14.432 9.514 326 1 58 1091.8 0.0589 189 22 3.330 14.432 7.952 9.514 327 1 55 1091.8 0.0589 189 22 3.330 7.952 14.432 9.514 328 1 55 1091.8 0.0589 189 22 3.330 14.432 7.952 9.514 329 1 96 884.8 0.1013 120 28 3.331 8.380 12.598 330 1 21 1478.3 0.0331 257 20 3.426 8.385 7.033 25.068 331 1 58 1091.8 0.0589 207 22 3.485 9.514 14.432 7.952 332 1 58 1091.8 0.0589 207 22 3.485 14.432 9.514 7.952 333 1 83 1127.7 0.0320 280 27 3.561 14.379 5.454 334 1 58 1077.7 0.0470 288 20 3.566 4.543 28.863 8.218 335 1 58 1077.7 0.0470 288 20 3.566 28.863 4.543 8.218 336 2 60 1091.8 0.0589 238 22 3.737 14.432 7.952 9.514 337 5 62 914.0 0.0236 651 20 3.748 5.751 14.451 10.997 338 1 58 1077.7 0.0470 324 20 3.782 28.863 8.218 4.543 339 1 58 1077.7 0.0470 324 20 3.782 8.218 28.863 4.543 340 2 60 1091.8 0.0589 266 22 3.951 7.952 14.432 9.514 341 1 83 1131.2 0.0409 400 19 3.974 20.274 2.752 342 5 62 914.0 0.0236 885 20 4.369 10.997 5.751 14.451 343 1 83 1243.7 0.0430 280 30 4.426 14.358 6.033 344 1 83 1136.8 0.0694 240 28 4.591 12.536 7.234 345 5 62 856.3 0.0195 833 30 4.618 14.422 7.177 8.273 346 5 62 856.3 0.0237 833 29 4.910 8.273 7.177 14.422 347 7 12 940.5 0.0288 1510 13 5.120 5.880 7.952 26.396 49.640 348 5 62 1091.8 0.0589 686 22 6.345 9.514 14.432 7.952 349 5 62 1091.8 0.0589 816 22 6.920 7.952 9.514 14.432 350 5 62 1091.8 0.0589 816 22 6.920 14.432 9.514 7.952 351 5 62 1091.8 0.0589 868 22 7.137 9.514 7.952 14.432 [Pair 1/351] vol=238.9 ų, spg=191, dims= 8.330 3.976: 1 WP choices. WP #1: spg=191, count=4, dof=2, n_wps=4, wyckoff=[['4h', '2d'], ['1a'], ['2e']] [Pair 2/351] vol=238.9 ų, spg=187, dims= 8.330 3.976: 1 WP choices. WP #1: spg=187, count=1, dof=4, n_wps=5, wyckoff=[['2i', '2i', '2h'], ['1e'], ['2h']] [Pair 3/351] vol=238.9 ų, spg=150, dims= 8.330 3.976: 1 WP choices. WP #1: spg=150, count=1, dof=3, n_wps=4, wyckoff=[['3f', '3e'], ['1a'], ['2d']] ID 1-1: * 9 5 150 P321 8.94 3f 3e 1a 2d , vol=238.9 ų 0.760, -4.975, 0.018, 0.040 62.018, 0.604, 5.991, -25.1, 9.6s [best-energy-ok] ID 2-3: * 9 5 150 P321 8.94 3f 3e 1a 2d , vol=238.9 ų 0.989, -5.314, 0.001, 0.066 3.827, 0.998, 0.023, -0.0, 2.9s [best-energy-ok] ID 3-4: * 9 5 150 P321 8.94 3f 3e 1a 2d , vol=238.9 ų 0.989, -5.314, 0.002, 0.099 3.857, 0.998, 0.023, -0.0, 3.1s ID 4-5: * 9 5 150 P321 8.94 3f 3e 1a 2d , vol=238.9 ų 0.773, -4.974, 0.017, 0.094 60.931, 0.618, 5.783, -24.6, 1.5s ID 5-6: * 9 5 150 P321 8.94 3f 3e 1a 2d , vol=238.9 ų 0.728, -4.974, 0.018, 0.078 64.779, 0.568, 6.536, -26.4, 1.6s ID 6-8: * 9 5 150 P321 8.94 3f 3e 1a 2d , vol=238.9 ų 0.989, -5.314, 0.002, 0.079 3.861, 0.998, 0.023, -0.1, 2.7s ID 7-9: * 9 5 150 P321 8.94 3f 3e 1a 2d , vol=238.9 ų 0.773, -4.974, 0.017, 0.086 60.805, 0.620, 5.759, -24.5, 1.6s ID 8-11: * 9 5 150 P321 8.94 3f 3e 1a 2d , vol=238.9 ų 0.378, -2.615, 0.097, 0.072 ID 9-12: * 9 5 150 P321 8.94 3f 3e 1a 2d , vol=238.9 ų 0.989, -5.314, 0.001, 0.082 3.867, 0.998, 0.023, -0.1, 2.9s ID 10-13: * 9 5 150 P321 8.94 3f 3e 1a 2d , vol=238.9 ų 0.989, -5.314, 0.002, 0.070 3.835, 0.998, 0.023, -0.0, 3.0s ID 11-14: * 9 5 150 P321 8.94 3f 3e 1a 2d , vol=238.9 ų 0.738, -4.975, 0.018, 0.062 64.006, 0.579, 6.381, -26.0, 1.7s ID 12-15: * 9 5 150 P321 8.94 3f 3e 1a 2d , vol=238.9 ų 0.989, -5.314, 0.001, 0.092 3.833, 0.998, 0.023, -0.0, 3.5s ID 13-17: * 9 5 150 P321 8.94 3f 3e 1a 2d , vol=238.9 ų 0.730, -4.974, 0.019, 0.090 64.619, 0.570, 6.504, -26.3, 1.9s Metrics: Wr=3.8267, R2=0.9985, Chi2=0.0228, score=-0.0375, accepted=True, E=-5.3140, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=3.8267, R2=0.9985, Chi2=0.0228 Best structure saved to 0510/cifs/Match_Dy6FeTe2_150.cif Accepted solution: spg=150, Wr=3.8267, R2=0.9985, Chi2=0.0228, score=-0.0375, E=-5.3140, dE=0.0003, Good fit found early: spg=150, R2=0.9985, Chi2=0.0228, dE_global=0.0003. Stopping search after pair 3/351 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 55.6s 2) Structure inference: 2m 05.0s Total: 13m 00.5s Best solution: spg=150, Wr=3.8267, R2=0.9985, Chi2=0.0228, score=-0.0375, E=-5.3140, dE=0.0003, Return best result in spg=150. Best inferred-SG score observed: -0.0375