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Al6BTa10_162
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAl6BTa10
Crystal Systemtrigonal
Input SG162
Solved SG159
R20.9991
Chi20.0189
Rwp/Wr2.9645
Statusaccepted
Valid Structures10
Candidates14
Total Time17m 02.8s
Search Details
Phase 1 SGs136
Phase 2 Pairs8
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 89/136: spg=32 | Found 66 cell(s): vol=563.9–1466.4 ų Phase 1 — rank 90/136: spg=53 | Found 67 cell(s): vol=282.1–1466.4 ų Phase 1 — rank 91/136: spg=30 | Found 67 cell(s): vol=282.1–1466.4 ų Phase 1 — rank 92/136: spg=50 | Found 60 cell(s): vol=563.9–1466.4 ų Phase 1 — rank 93/136: spg=62 | Found 50 cell(s): vol=563.9–1466.4 ų Phase 1 — rank 94/136: spg=33 | Found 50 cell(s): vol=563.9–1466.4 ų Phase 1 — rank 95/136: spg=57 | Found 46 cell(s): vol=282.1–1466.4 ų Phase 1 — rank 96/136: spg=29 | Found 46 cell(s): vol=282.1–1466.4 ų Phase 1 — rank 97/136: spg=52 | Found 50 cell(s): vol=563.9–1466.4 ų Phase 1 — rank 98/136: spg=38 | Found 40 cell(s): vol=563.9–1347.9 ų Phase 1 — rank 99/136: spg=60 | Found 38 cell(s): vol=563.9–1466.4 ų Phase 1 — rank 100/136: spg=40 | Found 18 cell(s): vol=563.9–1347.9 ų Phase 1 — rank 101/136: spg=65 | Found 40 cell(s): vol=563.9–1347.9 ų Phase 1 — rank 102/136: spg=35 | Found 40 cell(s): vol=563.9–1347.9 ų Phase 1 — rank 103/136: spg=21 | Found 15 cell(s): vol=563.9–1347.9 ų Phase 1 — rank 104/136: spg=20 | Found 11 cell(s): vol=563.9–1347.9 ų Phase 1 — rank 105/136: spg=63 | Found 18 cell(s): vol=563.9–1347.9 ų Phase 1 — rank 106/136: spg=36 | Found 18 cell(s): vol=563.9–1347.9 ų Phase 1 — rank 107/136: spg=48 | Found 72 cell(s): vol=563.9–1466.4 ų Phase 1 — rank 108/136: spg=49 | Found 54 cell(s): vol=281.9–1466.4 ų Phase 1 — rank 109/136: spg=27 | Found 27 cell(s): vol=281.9–1466.4 ų Phase 1 — rank 110/136: spg=56 | Found 40 cell(s): vol=563.9–1466.4 ų Phase 1 — rank 111/136: spg=66 | Found 16 cell(s): vol=563.9–1347.9 ų Phase 1 — rank 112/136: spg=37 | Found 16 cell(s): vol=563.9–1347.9 ų Phase 1 — rank 113/136: spg=54 | Found 45 cell(s): vol=563.9–1466.4 ų Phase 1 — rank 114/136: spg=61 | Found 33 cell(s): vol=563.9–1466.4 ų Phase 1 — rank 115/136: spg=39 | Found 26 cell(s): vol=563.9–1347.9 ų Phase 1 — rank 116/136: spg=41 | Found 15 cell(s): vol=563.9–1347.9 ų Phase 1 — rank 117/136: spg=67 | Found 26 cell(s): vol=563.9–1347.9 ų Phase 1 — rank 118/136: spg=64 | Found 15 cell(s): vol=563.9–1347.9 ų Phase 1 — rank 119/136: spg=68 | Found 14 cell(s): vol=563.9–1347.9 ų Phase 1 — rank 120/136: spg=69 | Found 12 cell(s): vol=564.1–1128.3 ų Phase 1 — rank 121/136: spg=42 | Found 12 cell(s): vol=564.1–1128.3 ų Phase 1 — rank 122/136: spg=22 | Found 2 cell(s): vol=564.1–1128.3 ų Phase 1 — rank 123/136: spg=71 | Found 66 cell(s): vol=616.2–1466.4 ų Phase 1 — rank 124/136: spg=44 | Found 66 cell(s): vol=616.2–1466.4 ų Phase 1 — rank 125/136: spg=24 | Found 11 cell(s): vol=616.2–1466.4 ų Phase 1 — rank 126/136: spg=23 | Found 11 cell(s): vol=616.2–1466.4 ų Phase 1 — rank 127/136: spg=74 | Found 36 cell(s): vol=609.9–1466.4 ų Phase 1 — rank 128/136: spg=46 | Found 36 cell(s): vol=609.9–1466.4 ų Phase 1 — rank 129/136: spg=72 | Found 20 cell(s): vol=609.9–1466.4 ų Phase 1 — rank 130/136: spg=45 | Found 20 cell(s): vol=609.9–1466.4 ų Phase 1 — rank 131/136: spg=73 | Found 12 cell(s): vol=1128.5–1347.9 ų Phase 1 — rank 132/136: spg=12 | Found 11 cell(s): vol=281.7–1025.7 ų Phase 1 — rank 133/136: spg=8 | Found 11 cell(s): vol=281.7–1025.7 ų Phase 1 — rank 134/136: spg=5 | Found 11 cell(s): vol=281.7–1025.7 ų Phase 1 — rank 135/136: spg=15 | Found 1 cell(s): vol=1025.7 ų Phase 1 — rank 136/136: spg=9 | Found 1 cell(s): vol=1025.7 ų Phase 2: ranked 8 (cell, SPG) pair(s) from 136 seed SPG candidates. Volume range: 281.9–1128.3 ų | Total candidates: 14 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 1 162 281.9 0.0003 24 13 0.033 7.843 5.292 2 1 159 563.9 0.0003 146 19 0.136 7.843 10.584 3 2 64 1128.3 0.0007 226 8 0.224 13.585 7.843 10.589 4 2 64 1128.3 0.0007 235 8 0.228 13.585 10.589 7.843 5 2 64 1128.3 0.0007 241 8 0.231 10.589 7.843 13.585 6 2 64 1128.3 0.0007 259 8 0.240 10.589 13.585 7.843 7 2 64 1128.3 0.0007 265 8 0.242 7.843 10.589 13.585 8 2 64 1128.3 0.0007 274 8 0.247 7.843 13.585 10.589 [Pair 1/8] vol=281.9 ų, spg=162, dims= 7.843 5.292: 1 WP choices. WP #1: spg=162, count=2, dof=4, n_wps=5, wyckoff=[['6k'], ['1b'], ['6k', '2d', '2c']] ID 1-4: * 17 6 162 P-31m 11.67 6k 1b 6k 2d 2c , vol=281.9 ų 0.990, -8.976, 0.000, 0.035 3.017, 0.999, 0.020, 0.3, 17.2s [best-energy-ok] ID 2-5: * 17 6 162 P-31m 11.67 6k 1b 6k 2d 2c , vol=281.9 ų 0.990, -8.975, 0.000, 0.091 3.017, 0.999, 0.020, 0.3, 3.1s ID 3-9: * 17 6 162 P-31m 11.67 6k 1b 6k 2d 2c , vol=281.9 ų 0.990, -8.975, 0.001, 0.080 3.017, 0.999, 0.020, 0.3, 3.1s ID 4-12: * 17 6 162 P-31m 11.67 6k 1b 6k 2d 2c , vol=281.9 ų 0.990, -8.975, 0.000, 0.098 3.017, 0.999, 0.020, 0.3, 2.7s ID 5-13: * 17 6 162 P-31m 11.67 6k 1b 6k 2d 2c , vol=281.9 ų 0.701, -8.436, 0.059, 0.090 ID 6-15: * 17 6 162 P-31m 11.67 6k 1b 6k 2d 2c , vol=281.9 ų 0.713, -8.439, 0.056, 0.070 ID 7-19: * 17 6 162 P-31m 11.67 6k 1b 6k 2d 2c , vol=281.9 ų 0.990, -8.973, 0.000, 0.173 3.024, 0.999, 0.020, 0.3, 3.2s ID 8-22: * 17 6 162 P-31m 11.67 6k 1b 6k 2d 2c , vol=281.9 ų 0.701, -8.436, 0.059, 0.099 Metrics: Wr=3.0167, R2=0.9991, Chi2=0.0195, score=0.2880, accepted=True, E=-8.9755, dE=0.0000 Final refinement results: Wr=3.0167, R2=0.9991, Chi2=0.0195 Best structure saved to 0510/cifs/Match_Al6BTa10_162.cif Accepted solution: spg=162, Wr=3.0167, R2=0.9991, Chi2=0.0195, score=0.2880, E=-8.9755, dE=0.0000, Good fit found for spg=162, but skipping early stop because only 8 structures have been explored [Pair 2/8] vol=563.9 ų, spg=159, dims= 7.843 10.584: 1 WP choices. WP #1: spg=159, count=1, dof=17, n_wps=9, wyckoff=[['6c', '6c'], ['2a'], ['6c', '6c', '2b', '2b', '2b', '2b']] ID 9-14: * 34 19 159 P31c 11.67 6c 6c 2a 6c 6c 2b 2b 2b 2b , vol=563.9 ų 0.990, -8.975, 0.000, 0.060 2.964, 0.999, 0.019, 0.3, 3.2s [best-energy-ok] ID 10-42: * 34 19 159 P31c 11.67 6c 6c 2a 6c 6c 2b 2b 2b 2b , vol=563.9 ų 0.990, -8.976, 0.000, 0.045 3.213, 0.999, 0.022, 0.2, 3.5s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=2.9645, R2=0.9991, Chi2=0.0189, score=0.3091, accepted=True, E=-8.9755, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=2.9645, R2=0.9991, Chi2=0.0189 Best structure saved to 0510/cifs/Match_Al6BTa10_159.cif Accepted solution: spg=159, Wr=2.9645, R2=0.9991, Chi2=0.0189, score=0.3091, E=-8.9755, dE=0.0001, Good fit found early: spg=159, R2=0.9991, Chi2=0.0189, dE_global=0.0001. Stopping search after pair 2/8 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 49.7s 2) Structure inference: 4m 13.2s Total: 17m 02.8s Best solution: spg=159, Wr=2.9645, R2=0.9991, Chi2=0.0189, score=0.3091, E=-8.9755, dE=0.0001, Return best result in spg=159. Best inferred-SG score observed: 0.3091