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H3Ti2_132
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaH3Ti2
Crystal Systemtetragonal
Input SG132
Solved SG132
R20.9974
Chi20.0229
Rwp/Wr4.9829
Statusaccepted
Valid Structures10
Candidates484
Total Time28m 31.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs335
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
273 1 31 163.3 0.2369 70 23 8.699 14.677 5.049 2.203 274 1 60 334.5 0.0928 144 12 9.034 29.353 2.525 4.514 275 5 62 178.4 0.0685 324 13 9.095 13.070 4.407 3.098 276 2 62 280.3 0.1666 183 7 9.242 3.638 17.679 4.358 277 2 62 280.3 0.1666 183 7 9.242 4.358 17.679 3.638 278 1 33 163.3 0.2864 105 15 9.385 14.677 2.203 5.049 279 1 58 163.3 0.2369 95 20 9.479 14.677 5.049 2.203 280 1 58 163.3 0.2369 95 20 9.479 5.049 14.677 2.203 281 2 62 338.4 0.0721 208 11 9.484 6.195 8.713 6.269 282 1 36 280.3 0.1666 200 7 9.661 4.358 3.638 17.679 283 1 36 280.3 0.1666 200 7 9.661 4.358 17.679 3.638 284 1 33 163.3 0.2369 105 19 9.726 5.049 14.677 2.203 285 2 27 178.4 0.0869 218 19 9.808 4.407 3.098 13.070 286 5 62 178.4 0.0502 324 20 9.839 3.098 4.407 13.070 287 2 62 338.4 0.0721 226 11 9.885 8.713 6.195 6.269 288 2 62 338.4 0.0721 226 11 9.885 6.195 6.269 8.713 289 1 36 280.3 0.1666 210 7 9.900 3.638 4.358 17.679 290 1 36 280.3 0.1666 210 7 9.900 3.638 17.679 4.358 291 1 70 694.7 0.2865 45 9 10.021 16.535 7.924 5.302 292 1 70 694.7 0.2865 47 9 10.241 16.535 5.302 7.924 293 1 19 163.3 0.2369 105 22 10.430 2.203 14.677 5.049 294 1 60 331.8 0.0838 198 13 10.511 2.534 29.353 4.461 295 1 31 151.7 0.1700 160 22 10.868 3.845 14.677 2.689 296 1 70 694.7 0.2865 54 9 10.977 7.924 16.535 5.302 297 1 31 151.7 0.1700 170 22 11.202 2.689 14.677 3.845 298 1 70 694.7 0.2865 58 9 11.376 5.302 16.535 7.924 299 1 140 764.3 0.1461 84 10 11.506 15.708 3.098 300 1 140 717.4 0.1228 84 13 11.730 6.162 18.896 301 1 122 701.3 0.0661 124 15 11.759 6.890 14.771 302 2 62 280.3 0.1666 300 7 11.833 3.638 4.358 17.679 303 2 62 280.3 0.1666 300 7 11.833 17.679 4.358 3.638 304 1 141 764.3 0.2398 75 8 11.988 15.708 3.098 305 2 62 280.3 0.1666 309 7 12.009 4.358 3.638 17.679 306 2 62 280.3 0.1666 309 7 12.009 17.679 3.638 4.358 307 1 70 694.7 0.2865 65 9 12.043 7.924 5.302 16.535 308 1 31 173.9 0.1524 160 26 12.069 5.377 2.203 14.677 309 2 62 334.5 0.0898 229 14 12.078 4.514 29.353 2.525 310 1 70 694.7 0.2865 67 9 12.227 5.302 7.924 16.535 311 5 62 178.4 0.0869 338 20 12.514 13.070 3.098 4.407 312 1 31 163.3 0.2369 160 23 13.151 5.049 14.677 2.203 313 5 62 178.4 0.1094 338 20 13.725 4.407 3.098 13.070 314 1 31 163.3 0.2369 190 23 14.331 2.203 14.677 5.049 315 1 31 163.3 0.2369 190 23 14.331 2.203 5.049 14.677 316 1 63 579.9 0.0764 277 11 14.661 2.630 27.014 8.162 317 5 62 151.7 0.1700 333 22 15.678 14.677 2.689 3.845 318 2 62 331.8 0.0831 454 13 15.868 29.353 4.461 2.534 319 1 43 694.7 0.2567 126 9 16.048 16.535 5.302 7.924 320 1 43 694.7 0.2567 126 9 16.048 5.302 16.535 7.924 321 1 43 694.7 0.2865 122 9 16.499 16.535 7.924 5.302 322 1 43 694.7 0.2865 122 9 16.499 7.924 16.535 5.302 323 5 62 163.3 0.2864 329 15 16.612 14.677 5.049 2.203 324 1 43 694.7 0.2865 144 9 17.925 5.302 7.924 16.535 325 1 43 694.7 0.2865 144 9 17.925 7.924 5.302 16.535 326 1 63 694.7 0.2430 128 12 18.040 7.924 5.302 16.535 327 5 62 163.3 0.2369 371 19 18.281 5.049 2.203 14.677 328 2 62 331.8 0.0838 472 17 18.402 4.461 2.534 29.353 329 1 63 694.7 0.2430 136 12 18.595 5.302 7.924 16.535 330 2 62 334.5 0.0962 454 16 18.611 2.525 4.514 29.353 331 1 63 694.7 0.2430 146 12 19.267 16.535 5.302 7.924 332 1 122 764.3 0.2398 150 11 19.576 15.708 3.098 333 1 63 694.7 0.2430 158 12 20.043 16.535 7.924 5.302 334 1 63 694.7 0.2430 190 12 21.979 5.302 16.535 7.924 335 1 63 694.7 0.2430 194 12 22.209 7.924 16.535 5.302 [Pair 1/335] vol=83.6 ų, spg=132, dims= 4.357 4.406: 1 WP choices. WP #1: spg=132, count=1, dof=1, n_wps=3, wyckoff=[['4e', '2b'], ['4j']] ID 1-3: * 10 3 132 P42/mcm 3.92 4e 2b 4j , vol=83.6 ų 0.915, -5.623, 0.005, 0.079 4.983, 0.997, 0.023, -0.5, 9.0s [best-energy-ok] ID 2-4: * 10 3 132 P42/mcm 3.92 4e 2b 4j , vol=83.6 ų 0.915, -5.623, 0.005, 0.079 4.983, 0.997, 0.023, -0.5, 1.6s Metrics: Wr=4.9829, R2=0.9974, Chi2=0.0229, score=-0.5017, accepted=True, E=-5.6229, dE=0.0000 Final refinement results: Wr=4.9829, R2=0.9974, Chi2=0.0229 Best structure saved to 0510/cifs/Match_H3Ti2_132.cif Accepted solution: spg=132, Wr=4.9829, R2=0.9974, Chi2=0.0229, score=-0.5017, E=-5.6229, dE=0.0000, Good fit found for spg=132, but skipping early stop because only 2 structures have been explored [Pair 2/335] vol=83.6 ų, spg=58, dims= 4.358 4.406 4.355: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g', '2c'], ['4g']] ID 3-2: * 10 7 58 Pnnm 3.92 4g 2c 4g , vol=83.6 ų 0.342, -4.741, 0.089, 0.100 ID 4-4: * 10 7 58 Pnnm 3.92 4g 2c 4g , vol=83.6 ų 0.922, -5.399, 0.005, 0.064 6.391, 0.996, 0.038, -1.1, 2.4s ID 5-5: * 10 7 58 Pnnm 3.92 4g 2c 4g , vol=83.6 ų 0.922, -5.400, 0.005, 0.064 6.268, 0.996, 0.036, -1.0, 2.0s ID 6-8: * 10 7 58 Pnnm 3.92 4g 2c 4g , vol=83.6 ų 0.922, -5.399, 0.004, 0.095 6.259, 0.996, 0.036, -1.0, 2.2s ID 7-12: * 10 7 58 Pnnm 3.92 4g 2c 4g , vol=83.6 ų 0.922, -5.399, 0.004, 0.095 6.259, 0.996, 0.036, -1.0, 2.4s ID 8-15: * 10 7 58 Pnnm 3.92 4g 2c 4g , vol=83.6 ų 0.922, -5.399, 0.004, 0.095 6.259, 0.996, 0.036, -1.0, 1.9s [Pair 3/335] vol=59.1 ų, spg=47, dims= 4.405 4.358 3.081: 2 WP choices. WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1g', '1e', '1d'], ['1h', '1a']] ID 9-1: * 5 3 47 Pmmm 2.77 1g 1e 1d 1h 1a , vol=59.1 ų 0.722, -4.899, 0.169, 0.000 WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1c', '1b', '1a'], ['1h', '1d']] ID 10-1: * 5 3 47 Pmmm 2.77 1c 1b 1a 1h 1d , vol=59.1 ų 0.519, -3.993, 0.036, 0.000 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 16m 16.4s 2) Structure inference: 12m 15.0s Total: 28m 31.4s Best solution: spg=132, Wr=4.9829, R2=0.9974, Chi2=0.0229, score=-0.5017, E=-5.6229, dE=0.0000, Return best result in spg=132. Best inferred-SG score observed: -0.5017