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B6Fe12La_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB6Fe12La
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9984
Chi20.0215
Rwp/Wr3.9035
Statusaccepted
Valid Structures12
Candidates11
Total Time17m 27.2s
Search Details
Phase 1 SGs147
Phase 2 Pairs11
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 95/147: spg=63 | Found 26 cell(s): vol=628.9–1458.9 ų Phase 1 — rank 96/147: spg=36 | Found 26 cell(s): vol=628.9–1458.9 ų Phase 1 — rank 97/147: spg=66 | Found 18 cell(s): vol=628.9–1458.9 ų Phase 1 — rank 98/147: spg=37 | Found 18 cell(s): vol=628.9–1458.9 ų Phase 1 — rank 99/147: spg=74 | Found 41 cell(s): vol=620.2–1466.9 ų Phase 1 — rank 100/147: spg=46 | Found 41 cell(s): vol=620.2–1466.9 ų Phase 1 — rank 101/147: spg=20 | Found 19 cell(s): vol=628.9–1458.9 ų Phase 1 — rank 102/147: spg=39 | Found 27 cell(s): vol=399.2–1458.9 ų Phase 1 — rank 103/147: spg=67 | Found 25 cell(s): vol=399.2–1458.9 ų Phase 1 — rank 104/147: spg=73 | Found 18 cell(s): vol=798.5–1458.9 ų Phase 1 — rank 105/147: spg=47 | Found 210 cell(s): vol=237.6–1466.9 ų Phase 1 — rank 106/147: spg=25 | Found 107 cell(s): vol=237.6–1466.9 ų Phase 1 — rank 107/147: spg=16 | Found 37 cell(s): vol=237.6–1466.9 ų Phase 1 — rank 108/147: spg=17 | Found 93 cell(s): vol=237.6–1466.9 ų Phase 1 — rank 109/147: spg=18 | Found 78 cell(s): vol=237.6–1466.9 ų Phase 1 — rank 110/147: spg=19 | Found 22 cell(s): vol=473.3–1466.9 ų Phase 1 — rank 111/147: spg=59 | Found 121 cell(s): vol=237.6–1466.9 ų Phase 1 — rank 112/147: spg=31 | Found 121 cell(s): vol=237.6–1466.9 ų Phase 1 — rank 113/147: spg=58 | Found 85 cell(s): vol=473.3–1466.9 ų Phase 1 — rank 114/147: spg=34 | Found 85 cell(s): vol=473.3–1466.9 ų Phase 1 — rank 115/147: spg=51 | Found 89 cell(s): vol=299.8–1458.9 ų Phase 1 — rank 116/147: spg=28 | Found 89 cell(s): vol=299.8–1458.9 ų Phase 1 — rank 117/147: spg=26 | Found 68 cell(s): vol=299.8–1458.9 ų Phase 1 — rank 118/147: spg=53 | Found 62 cell(s): vol=399.2–1458.9 ų Phase 1 — rank 119/147: spg=30 | Found 62 cell(s): vol=399.2–1458.9 ų Phase 1 — rank 120/147: spg=50 | Found 62 cell(s): vol=399.2–1458.9 ų Phase 1 — rank 121/147: spg=52 | Found 54 cell(s): vol=619.7–1458.9 ų Phase 1 — rank 122/147: spg=60 | Found 51 cell(s): vol=620.2–1458.9 ų Phase 1 — rank 123/147: spg=62 | Found 47 cell(s): vol=473.3–1458.9 ų Phase 1 — rank 124/147: spg=33 | Found 47 cell(s): vol=473.3–1458.9 ų Phase 1 — rank 125/147: spg=55 | Found 58 cell(s): vol=399.2–1458.9 ų Phase 1 — rank 126/147: spg=32 | Found 58 cell(s): vol=399.2–1458.9 ų Phase 1 — rank 127/147: spg=38 | Found 48 cell(s): vol=399.2–1458.9 ų Phase 1 — rank 128/147: spg=57 | Found 41 cell(s): vol=299.8–1458.9 ų Phase 1 — rank 129/147: spg=29 | Found 41 cell(s): vol=299.8–1458.9 ų Phase 1 — rank 130/147: spg=65 | Found 46 cell(s): vol=399.2–1458.9 ų Phase 1 — rank 131/147: spg=35 | Found 46 cell(s): vol=399.2–1458.9 ų Phase 1 — rank 132/147: spg=21 | Found 21 cell(s): vol=399.2–1458.9 ų Phase 1 — rank 133/147: spg=48 | Found 93 cell(s): vol=620.2–1466.9 ų Phase 1 — rank 134/147: spg=71 | Found 63 cell(s): vol=620.2–1466.9 ų Phase 1 — rank 135/147: spg=44 | Found 63 cell(s): vol=620.2–1466.9 ų Phase 1 — rank 136/147: spg=24 | Found 11 cell(s): vol=620.2–1466.9 ų Phase 1 — rank 137/147: spg=23 | Found 11 cell(s): vol=620.2–1466.9 ų Phase 1 — rank 138/147: spg=56 | Found 52 cell(s): vol=620.2–1458.9 ų Phase 1 — rank 139/147: spg=49 | Found 40 cell(s): vol=399.2–1238.7 ų Phase 1 — rank 140/147: spg=27 | Found 20 cell(s): vol=399.2–1238.7 ų Phase 1 — rank 141/147: spg=54 | Found 46 cell(s): vol=399.2–1458.9 ų Phase 1 — rank 142/147: spg=61 | Found 45 cell(s): vol=727.0–1458.9 ų Phase 1 — rank 143/147: spg=15 | Found 3 cell(s): vol=398.9–654.7 ų Phase 1 — rank 144/147: spg=9 | Found 3 cell(s): vol=398.9–654.7 ų Phase 1 — rank 145/147: spg=12 | Found 9 cell(s): vol=316.3–1275.1 ų Phase 1 — rank 146/147: spg=8 | Found 9 cell(s): vol=316.3–1275.1 ų Phase 1 — rank 147/147: spg=5 | Found 9 cell(s): vol=316.3–1275.1 ų Phase 2: ranked 11 (cell, SPG) pair(s) from 147 seed SPG candidates. Volume range: 316.3–1199.4 ų | Total candidates: 11 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 1 166 597.7 0.0002 41 5 0.034 9.595 7.496 2 1 148 597.7 0.0002 75 5 0.046 9.595 7.496 3 1 12 398.9 0.0003 105 5 0.056 7.471 9.592 6.081 66.270 4 1 12 398.9 0.0009 111 4 0.079 11.433 9.602 3.730 76.940 5 1 12 398.7 0.0007 99 8 0.093 7.459 9.602 5.714 76.960 6 1 161 1195.6 0.0002 206 9 0.135 9.595 14.995 7 1 148 1195.6 0.0002 206 9 0.135 9.595 14.995 8 1 12 399.9 0.0040 111 4 0.144 7.460 9.629 7.498 47.940 9 1 12 316.3 0.0217 87 5 0.244 6.834 9.602 4.821 89.570 10 1 161 1199.4 0.0260 249 6 0.932 19.226 3.747 11 1 148 1199.4 0.0260 249 6 0.932 19.226 3.747 [Pair 1/11] vol=597.7 ų, spg=166, dims= 9.595 7.496: 1 WP choices. WP #1: spg=166, count=2, dof=5, n_wps=4, wyckoff=[['18h'], ['18h', '18g'], ['3a']] ID 1-6: * 57 7 166 R-3m 7.28 18h 18h 18g 3a , vol=597.7 ų 0.797, -7.613, 0.137, 0.369 83.283, 0.277, 9.790, -34.9, 11.5s [best-energy-ok] ID 2-10: * 57 7 166 R-3m 7.28 18h 18h 18g 3a , vol=597.7 ų 0.645, -7.443, 0.180, 0.111 ID 3-14: * 57 7 166 R-3m 7.28 18h 18h 18g 3a , vol=597.7 ų 0.818, -7.313, 0.113, 0.100 84.804, 0.251, 10.151, -35.6, 2.6s ID 4-15: * 57 7 166 R-3m 7.28 18h 18h 18g 3a , vol=597.7 ų 0.423, -7.001, 0.154, 0.082 ID 5-17: * 57 7 166 R-3m 7.28 18h 18h 18g 3a , vol=597.7 ų 0.989, -8.003, 0.005, 0.066 3.903, 0.998, 0.022, -0.1, 2.2s [best-energy-ok] ID 6-20: * 57 7 166 R-3m 7.28 18h 18h 18g 3a , vol=597.7 ų 0.989, -8.003, 0.006, 0.053 3.906, 0.998, 0.022, -0.1, 2.3s ID 7-22: * 57 7 166 R-3m 7.28 18h 18h 18g 3a , vol=597.7 ų 0.786, -7.702, 0.085, 0.099 80.973, 0.317, 9.255, -33.8, 6.2s ID 8-25: * 57 7 166 R-3m 7.28 18h 18h 18g 3a , vol=597.7 ų 0.421, -7.001, 0.157, 0.093 ID 9-27: * 57 7 166 R-3m 7.28 18h 18h 18g 3a , vol=597.7 ų 0.408, -6.313, 0.252, 0.069 ID 10-30: * 57 7 166 R-3m 7.28 18h 18h 18g 3a , vol=597.7 ų 0.781, -7.702, 0.082, 0.068 80.720, 0.321, 9.197, -33.6, 8.3s ID 11-32: * 57 7 166 R-3m 7.28 18h 18h 18g 3a , vol=597.7 ų 0.653, -7.443, 0.178, 0.061 ID 12-35: * 57 7 166 R-3m 7.28 18h 18h 18g 3a , vol=597.7 ų 0.783, -7.702, 0.082, 0.105 80.870, 0.319, 9.231, -33.7, 6.9s Metrics: Wr=3.9035, R2=0.9984, Chi2=0.0215, score=-0.0681, accepted=True, E=-8.0032, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=3.9035, R2=0.9984, Chi2=0.0215 Best structure saved to 0510/cifs/Match_B6Fe12La_166.cif Accepted solution: spg=166, Wr=3.9035, R2=0.9984, Chi2=0.0215, score=-0.0681, E=-8.0032, dE=0.0003, Good fit found early: spg=166, R2=0.9984, Chi2=0.0215, dE_global=0.0003. Stopping search after pair 1/11 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 57.2s 2) Structure inference: 6m 30.1s Total: 17m 27.2s Best solution: spg=166, Wr=3.9035, R2=0.9984, Chi2=0.0215, score=-0.0681, E=-8.0032, dE=0.0003, Return best result in spg=166. Best inferred-SG score observed: -0.0681