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H5K3Pt_127
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaH5K3Pt
Crystal Systemtetragonal
Input SG127
Solved SG127
R20.9984
Chi20.023
Rwp/Wr3.9018
Statusaccepted
Valid Structures10
Candidates118
Total Time8m 38.6s
Search Details
Phase 1 SGs123
Phase 2 Pairs44
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 106/123: spg=74 | Found 9 cell(s): vol=924.5–1402.8 ų Phase 1 — rank 107/123: spg=46 | Found 9 cell(s): vol=924.5–1402.8 ų Phase 1 — rank 108/123: spg=72 | Found 5 cell(s): vol=924.5–1402.8 ų Phase 1 — rank 109/123: spg=45 | Found 5 cell(s): vol=924.5–1402.8 ų Phase 1 — rank 110/123: spg=20 | Found 6 cell(s): vol=700.1–1400.4 ų Phase 1 — rank 111/123: spg=66 | Found 3 cell(s): vol=1286.5–1400.4 ų Phase 1 — rank 112/123: spg=37 | Found 3 cell(s): vol=1286.5–1400.4 ų Phase 1 — rank 113/123: spg=54 | Found 4 cell(s): vol=643.4–1286.9 ų Phase 1 — rank 114/123: spg=61 | Found 3 cell(s): vol=1286.9–1286.9 ų Phase 1 — rank 115/123: spg=39 | Found 2 cell(s): vol=1286.9–1286.9 ų Phase 1 — rank 116/123: spg=67 | Found 2 cell(s): vol=1286.9 ų Phase 1 — rank 117/123: spg=41 | Found 1 cell(s): vol=1286.9 ų Phase 1 — rank 118/123: spg=64 | Found 1 cell(s): vol=1286.9 ų Phase 1 — rank 119/123: spg=15 | Found 7 cell(s): vol=553.4–1459.8 ų Phase 1 — rank 120/123: spg=9 | Found 7 cell(s): vol=553.4–1459.8 ų Phase 1 — rank 121/123: spg=12 | Found 20 cell(s): vol=462.6–1459.8 ų Phase 1 — rank 122/123: spg=8 | Found 20 cell(s): vol=462.6–1459.8 ų Phase 1 — rank 123/123: spg=5 | Found 20 cell(s): vol=462.6–1459.8 ų Phase 2: ranked 44 (cell, SPG) pair(s) from 123 seed SPG candidates. Volume range: 321.7–1459.8 ų | Total candidates: 118 Phase 2 strategy: globally rank every (cell, SPG) pair by a balanced score combining relative estimated trials and relative volume (trial_weight=0.65, volume_weight=0.35), then break ties by (fewer estimated trials, smaller volume, fewer candidates), then (symmetry, SG prediction rank, missing, chi2). Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 1 127 321.7 0.0002 19 10 0.020 7.460 5.780 2 1 51 321.8 0.0002 63 18 0.044 7.459 5.782 7.461 3 1 65 643.3 0.0002 80 7 0.045 10.552 10.547 5.780 4 1 136 643.3 0.0002 63 16 0.066 7.459 11.564 5 2 55 643.3 0.0002 320 7 0.090 10.552 10.547 5.780 6 4 38 643.3 0.0002 645 7 0.127 5.780 10.552 10.547 7 1 57 643.4 0.0005 135 27 0.171 5.784 14.915 7.459 8 1 57 644.3 0.0013 117 17 0.188 7.458 7.468 11.567 9 2 63 1286.5 0.0002 348 15 0.201 10.551 10.546 11.563 10 2 63 1017.0 0.0004 332 11 0.205 10.542 10.555 9.141 11 2 63 1286.9 0.0003 399 12 0.224 11.567 14.915 7.459 12 2 55 643.4 0.0005 336 27 0.270 7.459 14.915 5.784 13 2 55 643.4 0.0005 336 27 0.270 14.915 7.459 5.784 14 2 58 644.3 0.0013 224 19 0.275 7.458 7.468 11.567 15 1 65 700.1 0.0102 64 13 0.290 14.970 6.270 7.458 16 2 55 644.3 0.0010 224 30 0.312 7.458 7.468 11.567 17 6 12 579.5 0.0021 680 6 0.321 9.501 11.558 6.722 51.730 18 1 65 700.1 0.0102 96 13 0.356 6.270 14.970 7.458 19 4 62 644.3 0.0013 486 17 0.384 7.468 11.567 7.458 20 3 15 700.0 0.0110 345 5 0.456 6.271 14.965 9.745 49.940 21 1 15 1219.8 0.0095 369 4 0.534 13.723 25.730 4.098 57.450 22 3 15 553.4 0.0330 252 5 0.537 11.996 6.914 7.584 61.630 23 1 57 700.1 0.0113 141 21 0.563 6.270 14.970 7.458 24 1 15 1459.8 0.0052 376 7 0.588 14.569 25.713 4.908 52.560 25 2 52 700.1 0.0113 210 17 0.622 14.970 7.458 6.270 26 2 36 700.1 0.0113 333 11 0.640 6.270 14.970 7.458 27 2 55 700.1 0.0102 320 13 0.649 6.270 14.970 7.458 28 2 55 700.1 0.0102 320 13 0.649 14.970 6.270 7.458 29 1 15 1189.8 0.0100 341 7 0.656 7.958 25.865 6.420 64.220 30 6 12 700.0 0.0100 710 6 0.679 6.271 14.965 9.745 49.940 31 1 15 1060.7 0.0132 351 7 0.703 6.314 26.015 7.565 58.600 32 2 63 1400.4 0.0058 324 15 0.789 14.972 6.270 14.917 33 4 38 700.1 0.0102 519 13 0.827 7.458 14.970 6.270 34 7 63 700.1 0.0113 615 11 0.869 6.270 14.970 7.458 35 2 58 700.1 0.0113 336 23 0.909 14.970 7.458 6.270 36 2 58 700.1 0.0113 336 23 0.909 7.458 14.970 6.270 37 2 63 1400.4 0.0058 420 16 0.924 6.270 14.972 14.917 38 6 12 618.2 0.0157 868 8 0.959 15.030 7.794 6.139 59.280 39 6 12 553.4 0.0267 744 7 0.978 11.996 6.914 7.584 61.630 40 4 38 700.1 0.0102 807 13 1.031 7.458 6.270 14.970 41 6 12 617.7 0.0162 792 11 1.070 13.704 7.794 6.140 70.370 42 4 62 700.1 0.0113 642 20 1.174 14.970 7.458 6.270 43 4 62 700.1 0.0113 666 22 1.252 7.458 6.270 14.970 44 6 12 508.4 0.0731 716 7 1.377 12.360 7.794 5.666 68.650 [Pair 1/44] vol=321.7 ų, spg=127, dims= 7.460 5.780: 1 WP choices. WP #1: spg=127, count=2, dof=3, n_wps=5, wyckoff=[['8k', '2b'], ['4h', '2a'], ['2d']] ID 1-3: * 18 5 127 P4/mbm 3.28 8k 2b 4h 2a 2d , vol=321.7 ų 0.975, -3.230, 0.003, 0.381 3.907, 0.998, 0.023, -0.1, 9.7s [best-energy-ok] ID 2-5: * 18 5 127 P4/mbm 3.28 8k 2b 4h 2a 2d , vol=321.7 ų 0.987, -3.264, 0.001, 0.029 3.903, 0.998, 0.023, -0.1, 2.7s [best-energy-ok] ID 3-6: * 18 5 127 P4/mbm 3.28 8k 2b 4h 2a 2d , vol=321.7 ų 0.984, -3.253, 0.001, 0.251 3.902, 0.998, 0.023, -0.1, 2.2s [best-energy-ok] ID 4-8: * 18 5 127 P4/mbm 3.28 8k 2b 4h 2a 2d , vol=321.7 ų 0.975, -3.230, 0.003, 0.381 3.907, 0.998, 0.023, -0.1, 2.7s ID 5-9: * 18 5 127 P4/mbm 3.28 8k 2b 4h 2a 2d , vol=321.7 ų 0.987, -3.264, 0.001, 0.033 3.903, 0.998, 0.023, -0.1, 2.8s ID 6-12: * 18 5 127 P4/mbm 3.28 8k 2b 4h 2a 2d , vol=321.7 ų 0.975, -3.230, 0.003, 0.381 3.907, 0.998, 0.023, -0.1, 2.7s ID 7-14: * 18 5 127 P4/mbm 3.28 8k 2b 4h 2a 2d , vol=321.7 ų 0.986, -3.261, 0.001, 0.148 3.915, 0.998, 0.023, -0.1, 2.8s ID 8-15: * 18 5 127 P4/mbm 3.28 8k 2b 4h 2a 2d , vol=321.7 ų 0.986, -2.749, 0.026, 0.098 3.902, 0.998, 0.023, -0.1, 2.8s ID 9-19: * 18 5 127 P4/mbm 3.28 8k 2b 4h 2a 2d , vol=321.7 ų 0.984, -3.253, 0.001, 0.251 3.902, 0.998, 0.023, -0.1, 2.5s [best-energy-ok] Metrics: Wr=3.9018, R2=0.9984, Chi2=0.0230, score=-0.0677, accepted=True, E=-3.2532, dE=0.0108 Final refinement results: Wr=3.9018, R2=0.9984, Chi2=0.0230 Best structure saved to 0510/cifs/Match_H5K3Pt_127.cif Accepted solution: spg=127, Wr=3.9018, R2=0.9984, Chi2=0.0230, score=-0.0677, E=-3.2532, dE=0.0108, Good fit found for spg=127, but skipping early stop because only 9 structures have been explored [Pair 2/44] vol=321.8 ų, spg=51, dims= 7.459 5.782 7.461: 1 WP choices. WP #1: spg=51, count=1, dof=9, n_wps=6, wyckoff=[['4j', '4i', '2f'], ['4j', '2e'], ['2e']] ID 10-1: * 18 12 51 Pmma 3.28 4j 4i 2f 4j 2e 2e , vol=321.8 ų 0.765, -2.835, 0.014, 0.098 61.798, 0.600, 5.772, -25.0, 41.4s 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: 5m 49.0s 2) Structure inference: 2m 49.6s Total: 8m 38.6s Best solution: spg=127, Wr=3.9018, R2=0.9984, Chi2=0.0230, score=-0.0677, E=-3.2532, dE=0.0108, Return best result in spg=127. Best inferred-SG score observed: -0.0677