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SeTl_140
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaSeTl
Crystal Systemtetragonal
Input SG140
Solved SG140
R20.9989
Chi20.0159
Rwp/Wr3.28
Statusaccepted
Valid Structures16
Candidates647
Total Time11m 49.8s
Search Details
Phase 1 SGs135
Phase 2 Pairs314
Refined Structures12
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
256 5 62 1219.6 0.0027 1140 26 0.855 5.830 7.432 28.146 257 2 62 1467.8 0.0082 460 22 0.858 20.694 11.658 6.084 258 4 60 1248.1 0.0058 610 26 0.860 18.367 11.658 5.829 259 2 53 1322.0 0.0134 278 28 0.864 4.323 22.395 13.654 260 4 62 782.7 0.0109 526 30 0.869 16.563 8.240 5.734 261 2 62 1467.8 0.0137 520 13 0.873 20.694 6.084 11.658 262 2 62 1494.3 0.0051 640 24 0.880 33.044 8.226 5.497 263 2 36 1355.0 0.0167 432 15 0.883 9.085 13.875 10.749 264 2 55 1024.2 0.0202 378 20 0.888 4.679 23.316 9.388 265 2 55 1024.2 0.0202 378 20 0.888 23.316 4.679 9.388 266 1 36 1405.9 0.0198 312 18 0.893 11.658 5.596 21.551 267 2 62 1467.8 0.0075 520 23 0.898 11.658 6.084 20.694 268 2 53 790.2 0.0321 238 30 0.906 3.487 20.630 10.986 269 1 86 1213.2 0.0726 132 18 0.907 8.218 17.965 270 2 62 1494.3 0.0052 676 24 0.907 8.226 5.497 33.044 271 2 71 1322.0 0.0322 216 20 0.919 13.654 22.395 4.323 272 2 62 1467.8 0.0090 460 24 0.926 6.084 11.658 20.694 273 2 55 1352.1 0.0226 322 18 0.937 7.577 16.555 10.779 274 2 55 1352.1 0.0226 322 18 0.937 16.555 7.577 10.779 275 2 53 1322.0 0.0166 278 28 0.941 13.654 22.395 4.323 276 2 59 790.2 0.0321 278 30 0.979 10.986 3.487 20.630 277 2 71 1322.0 0.0322 252 20 0.993 13.654 4.323 22.395 278 2 55 1024.2 0.0148 448 28 1.003 9.418 23.316 4.664 279 2 55 1024.2 0.0148 448 28 1.003 23.316 9.418 4.664 280 5 62 1248.1 0.0058 728 30 1.006 5.829 18.367 11.658 281 5 62 1219.6 0.0036 1180 28 1.007 28.146 5.830 7.432 282 2 55 1027.3 0.0242 420 20 1.009 23.338 7.553 5.828 283 2 55 1027.3 0.0242 420 20 1.009 7.553 23.338 5.828 284 2 62 1470.4 0.0279 332 16 1.022 7.137 23.114 8.914 285 2 59 790.2 0.0321 306 30 1.027 3.487 10.986 20.630 286 2 55 1246.2 0.0196 406 21 1.028 18.324 11.669 5.828 287 2 55 1246.2 0.0196 406 21 1.028 11.669 18.324 5.828 288 1 36 1470.4 0.0279 360 16 1.064 8.914 23.114 7.137 289 5 62 1248.1 0.0049 988 29 1.076 11.658 5.829 18.367 290 2 57 790.2 0.0321 340 30 1.082 20.630 10.986 3.487 291 2 71 1322.0 0.0322 306 20 1.094 4.323 22.395 13.654 292 2 60 1470.4 0.0279 396 16 1.116 23.114 8.914 7.137 293 2 71 1322.0 0.0322 324 20 1.126 4.323 13.654 22.395 294 2 60 1470.4 0.0279 426 16 1.157 8.914 23.114 7.137 295 5 62 1027.3 0.0080 980 28 1.163 5.828 7.553 23.338 296 5 62 1027.3 0.0082 980 28 1.174 23.338 7.553 5.828 297 5 62 1219.6 0.0053 1180 28 1.177 7.432 5.830 28.146 298 2 62 1370.5 0.0276 392 20 1.185 13.809 10.876 9.126 299 2 62 1370.5 0.0276 404 20 1.203 10.876 9.126 13.809 300 5 62 1098.6 0.0226 704 18 1.249 8.243 16.167 8.243 301 2 62 1470.4 0.0279 512 16 1.269 7.137 8.914 23.114 302 2 62 1470.4 0.0279 524 16 1.284 8.914 7.137 23.114 303 2 62 1470.4 0.0279 524 16 1.284 23.114 7.137 8.914 304 4 60 1322.0 0.0166 702 21 1.303 4.323 13.654 22.395 305 5 62 1098.6 0.0226 864 17 1.346 16.167 8.243 8.243 306 5 59 612.4 0.0439 608 26 1.348 10.946 2.708 20.660 307 4 60 1355.0 0.0167 590 27 1.365 9.085 13.875 10.749 308 5 62 1024.2 0.0133 972 27 1.393 23.316 9.418 4.664 309 5 59 612.4 0.0439 704 26 1.450 2.708 10.946 20.660 310 5 62 1322.0 0.0151 808 26 1.489 4.323 22.395 13.654 311 5 62 1024.2 0.0143 1072 28 1.532 9.418 4.664 23.316 312 5 62 1024.2 0.0140 1072 29 1.546 23.316 4.679 9.388 313 5 62 1322.0 0.0166 808 27 1.577 13.654 22.395 4.323 314 5 62 1322.0 0.0134 1168 26 1.709 22.395 4.323 13.654 [Pair 1/314] vol=488.1 ų, spg=140, dims= 8.242 7.185: 3 WP choices. WP #1: spg=140, count=1, dof=2, n_wps=2, wyckoff=[['8h'], ['8h']] ID 1-3: * 16 4 140 I4/mcm 7.71 8h 8h , vol=488.1 ų 0.461, -1.936, 0.162, 0.313 ID 2-5: * 16 4 140 I4/mcm 7.71 8h 8h , vol=488.1 ų 0.509, -1.961, 0.164, 0.135 ID 3-13: * 16 4 140 I4/mcm 7.71 8h 8h , vol=488.1 ų 0.546, -1.953, 0.168, 0.221 ID 4-15: * 16 4 140 I4/mcm 7.71 8h 8h , vol=488.1 ų 0.509, -1.961, 0.164, 0.135 WP #2: spg=140, count=3, dof=1, n_wps=3, wyckoff=[['4b', '4a'], ['8h']] ID 5-3: * 16 3 140 I4/mcm 7.71 4b 4a 8h , vol=488.1 ų 0.921, -2.957, 0.018, 0.000 22.339, 0.949, 0.739, -7.7, 9.3s [best-energy-ok] ID 6-4: * 16 3 140 I4/mcm 7.71 4b 4a 8h , vol=488.1 ų 0.921, -2.957, 0.018, 0.000 22.339, 0.949, 0.739, -7.7, 2.1s ID 7-5: * 16 3 140 I4/mcm 7.71 4b 4a 8h , vol=488.1 ų 0.769, -2.972, 0.007, 0.254 61.849, 0.607, 5.662, -25.0, 11.8s ID 8-6: * 16 3 140 I4/mcm 7.71 4b 4a 8h , vol=488.1 ų 0.769, -2.972, 0.007, 0.254 61.849, 0.607, 5.662, -25.0, 11.9s ID 9-7: * 16 3 140 I4/mcm 7.71 4b 4a 8h , vol=488.1 ų 0.769, -2.972, 0.007, 0.254 61.849, 0.607, 5.662, -25.0, 11.8s ID 10-8: * 16 3 140 I4/mcm 7.71 4b 4a 8h , vol=488.1 ų 0.769, -2.972, 0.007, 0.254 61.849, 0.607, 5.662, -25.0, 12.0s Metrics: Wr=22.3388, R2=0.9487, Chi2=0.7386, score=-7.6602, accepted=False, E=-2.9573, dE=0.0150 Final refinement results: Wr=22.3388, R2=0.9487, Chi2=0.7386 Best structure saved to 0510/cifs/Match_SeTl_140.cif WP #3: spg=140, count=3, dof=1, n_wps=3, wyckoff=[['8h'], ['4b', '4a']] ID 11-3: * 16 3 140 I4/mcm 7.71 8h 4b 4a , vol=488.1 ų 0.921, -2.957, 0.018, 0.000 22.339, 0.949, 0.739, -7.7, 2.0s [best-energy-ok] ID 12-4: * 16 3 140 I4/mcm 7.71 8h 4b 4a , vol=488.1 ų 0.921, -2.957, 0.018, 0.000 22.339, 0.949, 0.739, -7.7, 1.9s ID 13-5: * 16 3 140 I4/mcm 7.71 8h 4b 4a , vol=488.1 ų 0.988, -3.190, 0.001, 0.069 3.280, 0.999, 0.016, 0.2, 3.6s [best-energy-ok] ID 14-6: * 16 3 140 I4/mcm 7.71 8h 4b 4a , vol=488.1 ų 0.988, -3.190, 0.001, 0.069 3.280, 0.999, 0.016, 0.2, 3.7s ID 15-7: * 16 3 140 I4/mcm 7.71 8h 4b 4a , vol=488.1 ų 0.988, -3.190, 0.001, 0.069 3.280, 0.999, 0.016, 0.2, 3.5s ID 16-8: * 16 3 140 I4/mcm 7.71 8h 4b 4a , vol=488.1 ų 0.988, -3.190, 0.001, 0.069 3.280, 0.999, 0.016, 0.2, 3.5s Metrics: Wr=3.2800, R2=0.9989, Chi2=0.0159, score=0.1832, accepted=True, E=-3.1902, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.2800, R2=0.9989, Chi2=0.0159 Best structure saved to 0510/cifs/Match_SeTl_140.cif Accepted solution: spg=140, Wr=3.2800, R2=0.9989, Chi2=0.0159, score=0.1832, E=-3.1902, dE=0.0000, Good fit found early: spg=140, R2=0.9989, Chi2=0.0159, dE_global=0.0000. Stopping search after pair 1/314 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 52.0s 2) Structure inference: 2m 57.8s Total: 11m 49.8s Best solution: spg=140, Wr=3.2800, R2=0.9989, Chi2=0.0159, score=0.1832, E=-3.1902, dE=0.0000, Return best result in spg=140. Best inferred-SG score observed: 0.1832