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B6Co12Tm_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB6Co12Tm
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9986
Chi20.0213
Rwp/Wr3.7187
Statusaccepted
Valid Structures23
Candidates4
Total Time24m 10.6s
Search Details
Phase 1 SGs127
Phase 2 Pairs4
Refined Structures18
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 79/127: spg=17 | Found 97 cell(s): vol=510.9–1474.1 ų Phase 1 — rank 80/127: spg=18 | Found 83 cell(s): vol=510.9–1474.1 ų Phase 1 — rank 81/127: spg=59 | Found 133 cell(s): vol=551.8–1474.1 ų Phase 1 — rank 82/127: spg=31 | Found 133 cell(s): vol=551.8–1474.1 ų Phase 1 — rank 83/127: spg=51 | Found 83 cell(s): vol=510.9–1474.1 ų Phase 1 — rank 84/127: spg=28 | Found 83 cell(s): vol=510.9–1474.1 ų Phase 1 — rank 85/127: spg=26 | Found 69 cell(s): vol=510.9–1474.1 ų Phase 1 — rank 86/127: spg=53 | Found 65 cell(s): vol=682.3–1474.1 ų Phase 1 — rank 87/127: spg=30 | Found 65 cell(s): vol=682.3–1474.1 ų Phase 1 — rank 88/127: spg=55 | Found 55 cell(s): vol=682.3–1474.1 ų Phase 1 — rank 89/127: spg=32 | Found 55 cell(s): vol=682.3–1474.1 ų Phase 1 — rank 90/127: spg=50 | Found 51 cell(s): vol=682.3–1474.1 ų Phase 1 — rank 91/127: spg=38 | Found 39 cell(s): vol=682.3–1474.1 ų Phase 1 — rank 92/127: spg=65 | Found 33 cell(s): vol=682.3–1474.1 ų Phase 1 — rank 93/127: spg=35 | Found 33 cell(s): vol=682.3–1474.1 ų Phase 1 — rank 94/127: spg=21 | Found 16 cell(s): vol=682.3–1474.1 ų Phase 1 — rank 95/127: spg=19 | Found 25 cell(s): vol=551.8–1474.1 ų Phase 1 — rank 96/127: spg=57 | Found 38 cell(s): vol=751.0–1474.1 ų Phase 1 — rank 97/127: spg=29 | Found 38 cell(s): vol=751.0–1474.1 ų Phase 1 — rank 98/127: spg=62 | Found 52 cell(s): vol=722.5–1474.1 ų Phase 1 — rank 99/127: spg=33 | Found 52 cell(s): vol=722.5–1474.1 ų Phase 1 — rank 100/127: spg=60 | Found 39 cell(s): vol=751.0–1474.1 ų Phase 1 — rank 101/127: spg=58 | Found 96 cell(s): vol=722.5–1474.1 ų Phase 1 — rank 102/127: spg=34 | Found 96 cell(s): vol=722.5–1474.1 ų Phase 1 — rank 103/127: spg=52 | Found 52 cell(s): vol=722.5–1474.1 ų Phase 1 — rank 104/127: spg=20 | Found 12 cell(s): vol=759.2–1474.1 ų Phase 1 — rank 105/127: spg=63 | Found 11 cell(s): vol=759.2–1474.1 ų Phase 1 — rank 106/127: spg=36 | Found 11 cell(s): vol=759.2–1474.1 ų Phase 1 — rank 107/127: spg=48 | Found 90 cell(s): vol=722.5–1389.5 ų Phase 1 — rank 108/127: spg=71 | Found 78 cell(s): vol=722.5–1389.5 ų Phase 1 — rank 109/127: spg=44 | Found 78 cell(s): vol=722.5–1389.5 ų Phase 1 — rank 110/127: spg=24 | Found 13 cell(s): vol=722.5–1389.5 ų Phase 1 — rank 111/127: spg=23 | Found 13 cell(s): vol=722.5–1389.5 ų Phase 1 — rank 112/127: spg=72 | Found 8 cell(s): vol=751.0–1364.6 ų Phase 1 — rank 113/127: spg=45 | Found 8 cell(s): vol=751.0–1364.6 ų Phase 1 — rank 114/127: spg=39 | Found 18 cell(s): vol=1125.9–1368.9 ų Phase 1 — rank 115/127: spg=67 | Found 18 cell(s): vol=1125.9–1368.9 ų Phase 1 — rank 116/127: spg=74 | Found 30 cell(s): vol=722.5–1389.5 ų Phase 1 — rank 117/127: spg=46 | Found 30 cell(s): vol=722.5–1389.5 ų Phase 1 — rank 118/127: spg=41 | Found 4 cell(s): vol=1325.6–1356.7 ų Phase 1 — rank 119/127: spg=64 | Found 4 cell(s): vol=1325.6–1356.7 ų Phase 1 — rank 120/127: spg=68 | Found 2 cell(s): vol=1335.9 ų Phase 1 — rank 121/127: spg=66 | Found 6 cell(s): vol=1128.0–1472.4 ų Phase 1 — rank 122/127: spg=37 | Found 6 cell(s): vol=1128.0–1472.4 ų Phase 1 — rank 123/127: spg=49 | Found 36 cell(s): vol=751.0–1472.4 ų Phase 1 — rank 124/127: spg=27 | Found 18 cell(s): vol=751.0–1472.4 ų Phase 1 — rank 125/127: spg=54 | Found 28 cell(s): vol=1037.8–1472.4 ų Phase 1 — rank 126/127: spg=56 | Found 34 cell(s): vol=751.0–1356.7 ų Phase 1 — rank 127/127: spg=61 | Found 24 cell(s): vol=1037.8–1472.4 ų Phase 2: ranked 4 (cell, SPG) pair(s) from 127 seed SPG candidates. Volume range: 562.9–1126.3 ų | Total candidates: 4 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 1 166 562.9 0.0003 41 2 0.025 9.386 7.377 2 1 148 562.9 0.0003 75 2 0.034 9.386 7.377 3 1 161 1126.3 0.0005 206 7 0.153 9.387 14.760 4 1 148 1126.3 0.0005 206 7 0.153 9.387 14.760 [Pair 1/4] vol=562.9 ų, spg=166, dims= 9.386 7.377: 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 8.33 18h 18h 18g 3a , vol=562.9 ų 0.818, -6.744, 0.140, 0.063 82.875, 0.285, 10.564, -34.8, 7.9s [best-energy-ok] ID 2-7: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.990, -7.180, 0.000, 0.095 3.719, 0.999, 0.021, 0.0, 1.9s [best-energy-ok] ID 3-10: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.602, -6.694, 0.183, 0.096 ID 4-14: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.789, -6.495, 0.123, 0.067 84.373, 0.259, 10.950, -35.6, 10.7s ID 5-20: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.990, -7.180, 0.001, 0.055 3.720, 0.999, 0.021, 0.0, 2.1s ID 6-22: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.805, -6.847, 0.105, 0.058 80.240, 0.330, 9.903, -33.6, 5.5s ID 7-30: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.798, -6.840, 0.096, 0.477 79.970, 0.334, 9.837, -33.5, 6.8s ID 8-32: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.600, -6.694, 0.187, 0.069 ID 9-52: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.990, -7.180, 0.001, 0.060 3.720, 0.999, 0.021, 0.0, 2.2s ID 10-55: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.990, -7.180, 0.001, 0.089 3.720, 0.999, 0.021, 0.0, 2.1s ID 11-63: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.990, -7.180, 0.001, 0.071 3.719, 0.999, 0.021, 0.0, 2.1s ID 12-74: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.990, -7.179, 0.002, 0.130 3.719, 0.999, 0.021, 0.0, 2.2s ID 13-75: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.855, -6.550, 0.177, 0.054 78.876, 0.352, 9.570, -32.9, 2.2s ID 14-79: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.990, -7.179, 0.003, 0.071 3.719, 0.999, 0.021, 0.0, 2.4s ID 15-85: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.801, -6.847, 0.104, 0.091 80.187, 0.331, 9.890, -33.6, 8.2s ID 16-94: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.799, -6.847, 0.105, 0.096 80.379, 0.327, 9.938, -33.6, 8.2s ID 17-97: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.801, -6.847, 0.105, 0.067 80.244, 0.330, 9.904, -33.6, 5.8s ID 18-99: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.990, -7.179, 0.002, 0.079 3.719, 0.999, 0.021, 0.0, 2.4s ID 19-102: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.452, -6.085, 0.167, 0.097 ID 20-107: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.600, -6.694, 0.185, 0.058 ID 21-110: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.990, -7.180, 0.000, 0.080 3.720, 0.999, 0.021, 0.0, 2.1s ID 22-113: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.418, -6.258, 0.216, 0.073 ID 23-119: * 57 7 166 R-3m 8.33 18h 18h 18g 3a , vol=562.9 ų 0.815, -6.744, 0.144, 0.077 82.878, 0.285, 10.565, -34.8, 1.3s Metrics: Wr=3.7187, R2=0.9986, Chi2=0.0213, score=0.0061, accepted=True, E=-7.1798, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.7187, R2=0.9986, Chi2=0.0213 Best structure saved to 0510/cifs/Match_B6Co12Tm_166.cif Accepted solution: spg=166, Wr=3.7187, R2=0.9986, Chi2=0.0213, score=0.0061, E=-7.1798, dE=0.0000, Good fit found early: spg=166, R2=0.9986, Chi2=0.0213, dE_global=0.0000. Stopping search after pair 1/4 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 49.5s 2) Structure inference: 14m 21.1s Total: 24m 10.6s Best solution: spg=166, Wr=3.7187, R2=0.9986, Chi2=0.0213, score=0.0061, E=-7.1798, dE=0.0000, Return best result in spg=166. Best inferred-SG score observed: 0.0061