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HTi_131
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaHTi
Crystal Systemtetragonal
Input SG131
Solved SG139
R20.9963
Chi20.032
Rwp/Wr5.6747
Statusaccepted
Valid Structures10
Candidates134
Total Time15m 41.1s
Search Details
Phase 1 SGs84
Phase 2 Pairs75
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
33 1 148 317.1 0.1599 44 10 5.348 9.202 4.324 34 2 139 324.5 0.1163 40 15 5.476 6.495 7.693 35 2 141 482.9 0.1015 60 7 5.480 12.504 3.088 36 2 190 229.5 0.0652 104 13 5.512 3.566 20.841 37 1 186 260.9 0.0255 126 26 6.168 5.727 9.187 38 1 161 407.6 0.1152 52 13 6.521 9.928 4.775 39 2 176 494.4 0.0083 196 25 6.621 5.349 19.951 40 1 156 149.9 0.1171 112 17 6.624 4.822 7.444 41 2 166 407.6 0.1152 56 13 6.767 9.928 4.775 42 2 176 439.0 0.0109 180 27 6.935 5.731 15.434 43 2 159 260.9 0.0255 168 26 7.122 5.727 9.187 44 2 160 317.1 0.1599 88 10 7.563 9.202 4.324 45 1 161 464.0 0.1207 60 13 7.614 9.185 6.350 46 2 190 243.1 0.1156 76 21 7.642 5.318 9.926 47 2 194 229.5 0.0652 200 13 7.644 3.566 20.841 48 1 186 325.9 0.0334 160 23 8.166 5.886 10.860 49 2 194 243.1 0.1156 90 21 8.317 5.318 9.926 50 2 159 229.5 0.0652 276 13 8.980 3.566 20.841 51 2 166 464.0 0.1207 84 13 9.009 9.185 6.350 52 2 176 523.5 0.0224 192 20 9.034 4.963 24.542 53 1 160 335.7 0.1580 132 9 9.043 5.832 11.396 54 1 186 339.4 0.2052 48 23 9.431 10.490 3.562 55 2 176 462.1 0.0169 208 30 9.581 7.211 10.260 56 1 186 243.1 0.1156 126 21 9.840 5.318 9.926 57 2 160 407.6 0.1152 120 13 9.906 9.928 4.775 58 1 186 317.1 0.1599 64 28 10.472 9.202 4.324 59 1 161 464.2 0.3617 56 11 10.567 9.918 5.448 60 2 176 457.0 0.0198 300 24 10.952 12.490 3.383 61 2 159 243.1 0.1156 168 21 11.363 5.318 9.926 62 2 166 464.2 0.3617 70 11 11.814 9.918 5.448 63 1 186 321.8 0.1329 96 28 11.997 7.496 6.614 64 2 160 464.0 0.1207 180 13 13.188 9.185 6.350 65 2 176 479.1 0.0381 344 17 13.247 14.790 2.529 66 2 176 532.1 0.0296 324 22 13.845 13.923 3.169 67 2 176 485.9 0.0864 204 21 15.756 5.076 21.774 68 2 176 431.1 0.0565 276 25 15.836 11.578 3.713 69 2 176 447.4 0.0632 320 20 16.329 13.923 2.665 70 2 160 464.2 0.3617 150 11 17.294 9.918 5.448 71 2 176 445.4 0.1344 184 28 19.631 6.902 10.796 72 2 176 447.0 0.1441 196 25 19.758 6.177 13.528 73 2 186 272.1 0.1387 420 20 19.975 4.592 14.903 74 2 176 523.4 0.1175 280 29 25.296 11.461 4.601 75 1 186 346.1 0.4225 192 27 27.461 5.742 12.119 [Pair 1/75] vol=40.0 ų, spg=139, dims= 2.947 4.601: 1 WP choices. WP #1: spg=139, count=1, dof=0, n_wps=2, wyckoff=[['2b'], ['2a']] ID 1-1: * 4 2 139 I4/mmm 4.06 2b 2a , vol=40.0 ų 0.886, -5.946, 0.041, 0.000 5.949, 0.996, 0.035, -0.9, 7.9s [best-energy-ok] Metrics: Wr=5.9487, R2=0.9959, Chi2=0.0351, score=-0.8926, accepted=True, E=-5.9461, dE=0.0000 Final refinement results: Wr=5.9487, R2=0.9959, Chi2=0.0351 Best structure saved to 0510/cifs/Match_HTi_139.cif Accepted solution: spg=139, Wr=5.9487, R2=0.9959, Chi2=0.0351, score=-0.8926, E=-5.9461, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 1 structures have been explored [Pair 2/75] vol=40.0 ų, spg=119, dims= 2.947 4.601: 1 WP choices. WP #1: spg=119, count=2, dof=0, n_wps=2, wyckoff=[['2d'], ['2a']] ID 2-1: * 4 2 119 I-4m2 4.06 2d 2a , vol=40.0 ų 0.881, -5.983, 0.000, 0.000 5.675, 0.996, 0.032, -0.8, 1.5s [best-energy-ok] Metrics: Wr=5.6747, R2=0.9963, Chi2=0.0320, score=-0.7818, accepted=True, E=-5.9826, dE=0.0000 Final refinement results: Wr=5.6747, R2=0.9963, Chi2=0.0320 Best structure saved to 0510/cifs/Match_HTi_119.cif Accepted solution: spg=119, Wr=5.6747, R2=0.9963, Chi2=0.0320, score=-0.7818, E=-5.9826, dE=0.0000, Good fit found for spg=119, but skipping early stop because only 2 structures have been explored [Pair 3/75] vol=40.0 ų, spg=107, dims= 2.947 4.601: 1 WP choices. WP #1: spg=107, count=5, dof=2, n_wps=2, wyckoff=[['2a'], ['2a']] ID 3-1: * 4 4 107 I4mm 4.06 2a 2a , vol=40.0 ų 0.886, -5.946, 0.041, 0.000 5.949, 0.996, 0.035, -0.9, 1.9s [best-energy-ok] ID 4-2: * 4 4 107 I4mm 4.06 2a 2a , vol=40.0 ų 0.885, -5.954, 0.040, 0.077 5.886, 0.996, 0.034, -0.9, 1.5s [best-energy-ok] ID 5-3: * 4 4 107 I4mm 4.06 2a 2a , vol=40.0 ų 0.886, -5.946, 0.041, 0.000 5.949, 0.996, 0.035, -0.9, 1.6s ID 6-5: * 4 4 107 I4mm 4.06 2a 2a , vol=40.0 ų 0.885, -5.954, 0.040, 0.077 5.900, 0.996, 0.035, -0.9, 1.6s ID 7-6: * 4 4 107 I4mm 4.06 2a 2a , vol=40.0 ų 0.886, -5.946, 0.041, 0.000 5.949, 0.996, 0.035, -0.9, 1.6s ID 8-7: * 4 4 107 I4mm 4.06 2a 2a , vol=40.0 ų 0.885, -5.954, 0.040, 0.077 5.900, 0.996, 0.035, -0.9, 1.4s ID 9-8: * 4 4 107 I4mm 4.06 2a 2a , vol=40.0 ų 0.885, -5.954, 0.040, 0.077 5.900, 0.996, 0.035, -0.9, 1.6s Metrics: Wr=5.8865, R2=0.9960, Chi2=0.0344, score=-0.8674, accepted=True, E=-5.9535, dE=0.0291 Final refinement results: Wr=5.8865, R2=0.9960, Chi2=0.0344 Best structure saved to 0510/cifs/Match_HTi_107.cif Accepted solution: spg=107, Wr=5.8865, R2=0.9960, Chi2=0.0344, score=-0.8674, E=-5.9535, dE=0.0291, Good fit found for spg=107, but skipping early stop because only 9 structures have been explored [Pair 4/75] vol=119.9 ų, spg=139, dims= 2.947 13.803: 1 WP choices. WP #1: spg=139, count=1, dof=2, n_wps=4, wyckoff=[['4e', '2a'], ['4e', '2b']] ID 10-5: * 12 4 139 I4/mmm 4.06 4e 2a 4e 2b , vol=119.9 ų 0.886, -5.951, 0.037, 0.083 6.652, 0.995, 0.044, -1.2, 2.0s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=6.6515, R2=0.9949, Chi2=0.0439, score=-1.1770, accepted=True, E=-5.9513, dE=0.0313 Early stop: excellent solution found. Final refinement results: Wr=6.6515, R2=0.9949, Chi2=0.0439 Best structure saved to 0510/cifs/Match_HTi_139.cif Accepted solution: spg=139, Wr=6.6515, R2=0.9949, Chi2=0.0439, score=-1.1770, E=-5.9513, dE=0.0313, Good fit found early: spg=139, R2=0.9949, Chi2=0.0439, dE_global=0.0313. Stopping search after pair 4/75 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 18.0s 2) Structure inference: 10m 23.1s Total: 15m 41.1s Best solution: spg=119, Wr=5.6747, R2=0.9963, Chi2=0.0320, score=-0.7818, E=-5.9826, dE=0.0000, Return best result in spg=119. Best inferred-SG score observed: -0.7818