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KPt4Si4_79
Solved Structure
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Energy-R2 Fit
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FormulaKPt4Si4
Crystal Systemtetragonal
Input SG79
Solved SG87
R20.996
Chi20.0533
Rwp/Wr6.2449
Statusaccepted
Valid Structures15
Candidates82
Total Time12m 27.4s
Search Details
Phase 1 SGs125
Phase 2 Pairs43
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 108/125: spg=36 | Found 18 cell(s): vol=534.1–1427.6 ų Phase 1 — rank 109/125: spg=67 | Found 16 cell(s): vol=668.6–1394.7 ų Phase 1 — rank 110/125: spg=64 | Found 9 cell(s): vol=668.6–1338.0 ų Phase 1 — rank 111/125: spg=66 | Found 8 cell(s): vol=668.6–1337.9 ų Phase 1 — rank 112/125: spg=37 | Found 8 cell(s): vol=668.6–1337.9 ų Phase 1 — rank 113/125: spg=68 | Found 6 cell(s): vol=668.6–1337.9 ų Phase 1 — rank 114/125: spg=69 | Found 3 cell(s): vol=668.6–668.6 ų Phase 1 — rank 115/125: spg=42 | Found 3 cell(s): vol=668.6–668.6 ų Phase 1 — rank 116/125: spg=22 | Found 1 cell(s): vol=668.6 ų Phase 1 — rank 117/125: spg=71 | Found 63 cell(s): vol=334.3–1427.6 ų Phase 1 — rank 118/125: spg=44 | Found 63 cell(s): vol=334.3–1427.6 ų Phase 1 — rank 119/125: spg=24 | Found 12 cell(s): vol=334.3–1427.6 ų Phase 1 — rank 120/125: spg=23 | Found 12 cell(s): vol=334.3–1427.6 ų Phase 1 — rank 121/125: spg=74 | Found 35 cell(s): vol=334.3–1427.6 ų Phase 1 — rank 122/125: spg=46 | Found 35 cell(s): vol=334.3–1427.6 ų Phase 1 — rank 123/125: spg=72 | Found 21 cell(s): vol=334.3–1427.6 ų Phase 1 — rank 124/125: spg=45 | Found 21 cell(s): vol=334.3–1427.6 ų Phase 1 — rank 125/125: spg=73 | Found 15 cell(s): vol=1055.0–1337.9 ų Phase 2: ranked 43 (cell, SPG) pair(s) from 125 seed SPG candidates. Volume range: 334.3–1337.4 ų | Total candidates: 82 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 87 334.4 0.0001 32 4 0.015 8.486 4.644 2 1 82 334.4 0.0001 40 4 0.017 8.486 4.644 3 1 79 334.4 0.0001 44 4 0.018 8.486 4.644 4 1 23 334.3 0.0001 40 8 0.018 4.643 8.485 8.487 5 3 121 334.4 0.0001 56 4 0.020 8.486 4.644 6 4 139 334.4 0.0001 56 4 0.020 8.486 4.644 7 1 137 334.4 0.0001 24 18 0.025 8.486 4.644 8 1 31 334.3 0.0001 100 8 0.029 8.485 4.643 8.487 9 1 31 334.3 0.0001 100 8 0.029 8.485 8.487 4.643 10 2 125 334.4 0.0001 32 18 0.029 8.486 4.644 11 1 31 334.3 0.0001 120 8 0.032 4.643 8.485 8.487 12 1 114 334.4 0.0001 40 18 0.033 8.486 4.644 13 1 86 334.4 0.0001 40 18 0.033 8.486 4.644 14 2 42 668.6 0.0001 120 3 0.035 11.998 12.000 4.644 15 2 63 668.6 0.0001 122 3 0.036 11.998 4.644 12.000 16 1 58 668.6 0.0001 129 3 0.037 11.998 4.644 12.000 17 1 58 668.6 0.0001 129 3 0.037 4.644 11.998 12.000 18 1 55 668.6 0.0001 132 3 0.037 11.998 4.644 12.000 19 1 55 668.6 0.0001 132 3 0.037 4.644 11.998 12.000 20 1 36 668.6 0.0001 134 3 0.037 11.998 12.000 4.644 21 1 36 668.6 0.0001 134 3 0.037 11.998 4.644 12.000 22 2 63 668.6 0.0001 136 3 0.038 4.644 11.998 12.000 23 1 83 334.4 0.0001 64 18 0.042 8.486 4.644 24 2 94 334.4 0.0001 64 18 0.042 8.486 4.644 25 2 42 668.6 0.0001 168 3 0.042 11.998 4.644 12.000 26 1 58 668.6 0.0001 169 3 0.042 11.998 12.000 4.644 27 1 36 668.6 0.0001 169 3 0.042 4.644 11.998 12.000 28 2 63 668.6 0.0001 170 3 0.042 11.998 12.000 4.644 29 1 55 668.6 0.0001 188 3 0.044 11.998 12.000 4.644 30 2 42 668.6 0.0001 210 3 0.047 4.644 11.998 12.000 31 1 142 1337.4 0.0001 66 6 0.050 12.000 9.287 32 4 52 668.6 0.0001 400 3 0.065 11.998 12.000 4.644 33 4 52 668.6 0.0001 436 3 0.068 4.644 11.998 12.000 34 4 52 668.6 0.0001 464 3 0.070 11.998 4.644 12.000 35 1 92 668.7 0.0001 108 24 0.088 8.486 9.287 36 6 62 668.6 0.0001 744 3 0.088 11.998 12.000 4.644 37 6 62 668.6 0.0001 772 3 0.090 4.644 11.998 12.000 38 1 92 668.7 0.0003 115 17 0.099 11.999 4.644 39 6 62 668.6 0.0001 968 3 0.101 11.998 4.644 12.000 40 2 123 528.2 0.0048 364 21 0.544 6.002 14.663 41 2 123 500.4 0.0171 338 20 0.826 6.000 13.900 42 1 55 635.1 0.0194 266 21 0.889 8.485 25.472 2.938 43 1 55 635.1 0.0194 266 21 0.889 25.472 8.485 2.938 [Pair 1/43] vol=334.4 ų, spg=87, dims= 8.486 4.644: 1 WP choices. WP #1: spg=87, count=19, dof=4, n_wps=3, wyckoff=[['2a'], ['8h'], ['8h']] ID 1-1: * 18 6 87 I4/m 9.25 2a 8h 8h , vol=334.4 ų 0.642, -5.846, 0.012, 0.098 ID 2-2: * 18 6 87 I4/m 9.25 2a 8h 8h , vol=334.4 ų 0.633, -5.352, 0.033, 0.082 ID 3-3: * 18 6 87 I4/m 9.25 2a 8h 8h , vol=334.4 ų 0.981, -5.928, 0.011, 0.059 6.267, 0.996, 0.054, -1.0, 9.3s [best-energy-ok] ID 4-4: * 18 6 87 I4/m 9.25 2a 8h 8h , vol=334.4 ų 0.546, -4.942, 0.079, 0.087 ID 5-5: * 18 6 87 I4/m 9.25 2a 8h 8h , vol=334.4 ų 0.647, -5.846, 0.009, 0.071 ID 6-11: * 18 6 87 I4/m 9.25 2a 8h 8h , vol=334.4 ų 0.654, -4.997, 0.186, 0.042 ID 7-12: * 18 6 87 I4/m 9.25 2a 8h 8h , vol=334.4 ų 0.979, -5.927, 0.012, 0.079 6.275, 0.996, 0.054, -1.0, 2.8s ID 8-15: * 18 6 87 I4/m 9.25 2a 8h 8h , vol=334.4 ų 0.635, -5.846, 0.009, 0.061 ID 9-18: * 18 6 87 I4/m 9.25 2a 8h 8h , vol=334.4 ų 0.557, -5.280, 0.017, 0.093 ID 10-22: * 18 6 87 I4/m 9.25 2a 8h 8h , vol=334.4 ų 0.981, -5.927, 0.011, 0.110 6.276, 0.996, 0.054, -1.0, 2.9s ID 11-24: * 18 6 87 I4/m 9.25 2a 8h 8h , vol=334.4 ų 0.878, -5.619, 0.002, 0.088 58.701, 0.645, 4.711, -23.5, 3.0s ID 12-26: * 18 6 87 I4/m 9.25 2a 8h 8h , vol=334.4 ų 0.562, -5.280, 0.010, 0.056 ID 13-27: * 18 6 87 I4/m 9.25 2a 8h 8h , vol=334.4 ų 0.546, -4.942, 0.079, 0.087 ID 14-28: * 18 6 87 I4/m 9.25 2a 8h 8h , vol=334.4 ų 0.980, -5.927, 0.012, 0.084 6.269, 0.996, 0.054, -1.0, 2.6s ID 15-30: * 18 6 87 I4/m 9.25 2a 8h 8h , vol=334.4 ų 0.981, -5.927, 0.009, 0.074 6.245, 0.996, 0.053, -1.0, 3.1s [best-energy-ok] Metrics: Wr=6.2449, R2=0.9960, Chi2=0.0533, score=-1.0146, accepted=True, E=-5.9271, dE=0.0004 Early stop: excellent solution found. Final refinement results: Wr=6.2449, R2=0.9960, Chi2=0.0533 Best structure saved to 0510/cifs/Match_KPt4Si4_87.cif Accepted solution: spg=87, Wr=6.2449, R2=0.9960, Chi2=0.0533, score=-1.0146, E=-5.9271, dE=0.0004, Good fit found early: spg=87, R2=0.9960, Chi2=0.0533, dE_global=0.0004. Stopping search after pair 1/43 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 30.9s 2) Structure inference: 2m 56.5s Total: 12m 27.4s Best solution: spg=87, Wr=6.2449, R2=0.9960, Chi2=0.0533, score=-1.0146, E=-5.9271, dE=0.0004, Return best result in spg=87. Best inferred-SG score observed: -1.0146