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Ba3H12Ir2_164
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBa3H12Ir2
Crystal Systemtrigonal
Input SG164
Solved SG164
R20.9989
Chi20.0239
Rwp/Wr3.2883
Statusaccepted
Valid Structures16
Candidates15
Total Time14m 54.7s
Search Details
Phase 1 SGs137
Phase 2 Pairs15
Refined Structures16
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 94/137: spg=30 | Found 74 cell(s): vol=474.6–1487.8 ų Phase 1 — rank 95/137: spg=50 | Found 64 cell(s): vol=474.6–1487.8 ų Phase 1 — rank 96/137: spg=38 | Found 44 cell(s): vol=474.6–1425.6 ų Phase 1 — rank 97/137: spg=65 | Found 38 cell(s): vol=474.6–1425.6 ų Phase 1 — rank 98/137: spg=35 | Found 38 cell(s): vol=474.6–1425.6 ų Phase 1 — rank 99/137: spg=21 | Found 15 cell(s): vol=474.6–1425.6 ų Phase 1 — rank 100/137: spg=49 | Found 76 cell(s): vol=237.2–1487.8 ų Phase 1 — rank 101/137: spg=27 | Found 38 cell(s): vol=237.2–1487.8 ų Phase 1 — rank 102/137: spg=57 | Found 63 cell(s): vol=474.6–1487.8 ų Phase 1 — rank 103/137: spg=29 | Found 63 cell(s): vol=474.6–1487.8 ų Phase 1 — rank 104/137: spg=54 | Found 46 cell(s): vol=474.6–1487.8 ų Phase 1 — rank 105/137: spg=39 | Found 30 cell(s): vol=474.6–1425.6 ų Phase 1 — rank 106/137: spg=67 | Found 26 cell(s): vol=474.6–1425.6 ų Phase 1 — rank 107/137: spg=58 | Found 64 cell(s): vol=495.9–1487.8 ų Phase 1 — rank 108/137: spg=48 | Found 60 cell(s): vol=495.9–1487.8 ų Phase 1 — rank 109/137: spg=34 | Found 64 cell(s): vol=495.9–1487.8 ų Phase 1 — rank 110/137: spg=19 | Found 11 cell(s): vol=495.9–1487.8 ų Phase 1 — rank 111/137: spg=62 | Found 58 cell(s): vol=495.9–1487.8 ų Phase 1 — rank 112/137: spg=33 | Found 58 cell(s): vol=495.9–1487.8 ų Phase 1 — rank 113/137: spg=52 | Found 52 cell(s): vol=495.9–1487.8 ų Phase 1 — rank 114/137: spg=56 | Found 44 cell(s): vol=608.1–1487.8 ų Phase 1 — rank 115/137: spg=60 | Found 42 cell(s): vol=608.1–1487.8 ų Phase 1 — rank 116/137: spg=71 | Found 42 cell(s): vol=495.9–1487.8 ų Phase 1 — rank 117/137: spg=44 | Found 42 cell(s): vol=495.9–1487.8 ų Phase 1 — rank 118/137: spg=24 | Found 7 cell(s): vol=495.9–1487.8 ų Phase 1 — rank 119/137: spg=23 | Found 7 cell(s): vol=495.9–1487.8 ų Phase 1 — rank 120/137: spg=74 | Found 32 cell(s): vol=495.9–1487.8 ų Phase 1 — rank 121/137: spg=46 | Found 32 cell(s): vol=495.9–1487.8 ų Phase 1 — rank 122/137: spg=40 | Found 20 cell(s): vol=608.1–1425.6 ų Phase 1 — rank 123/137: spg=72 | Found 22 cell(s): vol=858.6–1487.8 ų Phase 1 — rank 124/137: spg=45 | Found 22 cell(s): vol=858.6–1487.8 ų Phase 1 — rank 125/137: spg=20 | Found 10 cell(s): vol=608.1–1425.6 ų Phase 1 — rank 126/137: spg=66 | Found 16 cell(s): vol=949.0–1425.6 ų Phase 1 — rank 127/137: spg=63 | Found 17 cell(s): vol=608.1–1425.6 ų Phase 1 — rank 128/137: spg=37 | Found 16 cell(s): vol=949.0–1425.6 ų Phase 1 — rank 129/137: spg=36 | Found 17 cell(s): vol=608.1–1425.6 ų Phase 1 — rank 130/137: spg=61 | Found 33 cell(s): vol=608.1–1487.8 ų Phase 1 — rank 131/137: spg=41 | Found 15 cell(s): vol=608.1–1425.6 ų Phase 1 — rank 132/137: spg=68 | Found 14 cell(s): vol=949.0–1425.6 ų Phase 1 — rank 133/137: spg=64 | Found 14 cell(s): vol=608.1–1425.6 ų Phase 1 — rank 134/137: spg=73 | Found 12 cell(s): vol=949.4–1162.9 ų Phase 1 — rank 135/137: spg=69 | Found 6 cell(s): vol=949.0 ų Phase 1 — rank 136/137: spg=42 | Found 6 cell(s): vol=949.0 ų Phase 1 — rank 137/137: spg=22 | Found 1 cell(s): vol=949.0 ų Phase 2: ranked 15 (cell, SPG) pair(s) from 137 seed SPG candidates. Volume range: 237.1–974.0 ų | Total candidates: 15 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 1 164 237.1 0.0005 42 4 0.020 5.534 8.941 2 1 62 949.4 0.0002 228 19 0.132 5.535 17.882 9.592 3 1 62 949.4 0.0002 228 19 0.132 9.592 17.882 5.535 4 1 62 949.4 0.0002 252 19 0.139 17.882 9.592 5.535 5 1 62 949.4 0.0002 264 19 0.142 17.882 5.535 9.592 6 1 62 949.4 0.0002 252 23 0.162 5.535 9.592 17.882 7 1 62 949.4 0.0003 264 27 0.184 9.592 5.535 17.882 8 1 62 974.0 0.0051 219 26 0.552 9.585 11.365 8.941 9 1 62 974.0 0.0051 228 25 0.553 9.585 8.941 11.365 10 1 62 858.6 0.0121 219 25 0.715 5.980 17.882 8.029 11 1 62 858.6 0.0119 219 26 0.724 8.029 17.882 5.980 12 1 62 858.6 0.0119 246 26 0.767 17.882 8.029 5.980 13 1 62 858.6 0.0119 246 27 0.783 5.980 8.029 17.882 14 1 62 858.6 0.0119 255 27 0.797 8.029 5.980 17.882 15 1 62 858.6 0.0121 255 27 0.801 17.882 5.980 8.029 [Pair 1/15] vol=237.1 ų, spg=164, dims= 5.534 8.941: 1 WP choices. WP #1: spg=164, count=3, dof=6, n_wps=5, wyckoff=[['2d', '1a'], ['6i', '6i'], ['2d']] ID 1-2: * 17 8 164 P-3m1 5.66 2d 1a 6i 6i 2d , vol=237.1 ų 0.939, -4.171, 0.027, 0.089 3.404, 0.999, 0.026, 0.1, 10.2s [best-energy-ok] ID 2-4: * 17 8 164 P-3m1 5.66 2d 1a 6i 6i 2d , vol=237.1 ų 0.839, -3.411, 0.004, 0.085 53.180, 0.707, 6.264, -21.5, 2.8s ID 3-15: * 17 8 164 P-3m1 5.66 2d 1a 6i 6i 2d , vol=237.1 ų 0.953, -4.170, 0.017, 0.092 3.288, 0.999, 0.024, 0.2, 3.6s [best-energy-ok] ID 4-18: * 17 8 164 P-3m1 5.66 2d 1a 6i 6i 2d , vol=237.1 ų 0.839, -3.629, 0.036, 0.083 52.279, 0.717, 6.053, -21.0, 2.7s ID 5-20: * 17 8 164 P-3m1 5.66 2d 1a 6i 6i 2d , vol=237.1 ų 0.818, -3.717, 0.028, 0.074 57.539, 0.657, 7.333, -23.5, 3.8s ID 6-23: * 17 8 164 P-3m1 5.66 2d 1a 6i 6i 2d , vol=237.1 ų 0.911, -4.059, 0.000, 0.089 3.358, 0.999, 0.025, 0.2, 2.4s ID 7-26: * 17 8 164 P-3m1 5.66 2d 1a 6i 6i 2d , vol=237.1 ų 0.988, -4.306, 0.001, 0.090 3.353, 0.999, 0.025, 0.2, 2.7s ID 8-27: * 17 8 164 P-3m1 5.66 2d 1a 6i 6i 2d , vol=237.1 ų 0.759, -3.927, 0.012, 0.248 67.097, 0.534, 9.972, -28.0, 2.7s ID 9-29: * 17 8 164 P-3m1 5.66 2d 1a 6i 6i 2d , vol=237.1 ų 0.915, -3.505, 0.041, 0.092 3.177, 0.999, 0.022, 0.2, 4.0s ID 10-30: * 17 8 164 P-3m1 5.66 2d 1a 6i 6i 2d , vol=237.1 ų 0.887, -3.787, 0.020, 0.071 5.745, 0.997, 0.073, -0.8, 4.4s ID 11-33: * 17 8 164 P-3m1 5.66 2d 1a 6i 6i 2d , vol=237.1 ų 0.987, -4.305, 0.002, 0.074 3.367, 0.999, 0.025, 0.1, 2.9s ID 12-36: * 17 8 164 P-3m1 5.66 2d 1a 6i 6i 2d , vol=237.1 ų 0.929, -4.123, 0.038, 0.093 37.184, 0.857, 3.062, -14.2, 2.9s ID 13-37: * 17 8 164 P-3m1 5.66 2d 1a 6i 6i 2d , vol=237.1 ų 0.749, -3.930, 0.010, 0.058 69.823, 0.495, 10.798, -29.3, 2.3s ID 14-39: * 17 8 164 P-3m1 5.66 2d 1a 6i 6i 2d , vol=237.1 ų 0.889, -3.786, 0.020, 0.096 5.677, 0.997, 0.071, -0.8, 3.3s ID 15-40: * 17 8 164 P-3m1 5.66 2d 1a 6i 6i 2d , vol=237.1 ų 0.884, -4.057, 0.046, 0.290 41.777, 0.819, 3.866, -16.3, 3.4s ID 16-41: * 17 8 164 P-3m1 5.66 2d 1a 6i 6i 2d , vol=237.1 ų 0.927, -4.126, 0.036, 0.093 37.179, 0.857, 3.062, -14.2, 2.7s Metrics: Wr=3.2883, R2=0.9989, Chi2=0.0239, score=0.1782, accepted=True, E=-4.1696, dE=0.1359 Early stop: excellent solution found. Final refinement results: Wr=3.2883, R2=0.9989, Chi2=0.0239 Best structure saved to 0510/cifs/Match_Ba3H12Ir2_164.cif Accepted solution: spg=164, Wr=3.2883, R2=0.9989, Chi2=0.0239, score=0.1782, E=-4.1696, dE=0.1359, Good fit found for spg=164, but skipping quality-based early stop because dE_global=0.1359 exceeds 0.1000 eV/atom; search may still stop via the structure-budget criterion. Accepted solution found and structure budget reached (16/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 03.3s 2) Structure inference: 3m 51.5s Total: 14m 54.7s Best solution: spg=164, Wr=3.2883, R2=0.9989, Chi2=0.0239, score=0.1782, E=-4.1696, dE=0.1359, Return best result in spg=164. Best inferred-SG score observed: 0.1782