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B4LaOs4_86
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4LaOs4
Crystal Systemtetragonal
Input SG86
Solved SG86
R20.9988
Chi20.0185
Rwp/Wr3.432
Statusaccepted
Valid Structures27
Candidates54
Total Time15m 50.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs24
Refined Structures25
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 136/160: spg=55 | Found 65 cell(s): vol=470.3–1414.7 ų Phase 1 — rank 137/160: spg=32 | Found 65 cell(s): vol=470.3–1414.7 ų Phase 1 — rank 138/160: spg=57 | Found 56 cell(s): vol=470.3–1411.2 ų Phase 1 — rank 139/160: spg=29 | Found 56 cell(s): vol=470.3–1411.2 ų Phase 1 — rank 140/160: spg=52 | Found 58 cell(s): vol=470.3–1411.2 ų Phase 1 — rank 141/160: spg=56 | Found 47 cell(s): vol=470.3–1411.2 ų Phase 1 — rank 142/160: spg=60 | Found 48 cell(s): vol=470.3–1411.2 ų Phase 1 — rank 143/160: spg=50 | Found 53 cell(s): vol=470.3–1414.7 ų Phase 1 — rank 144/160: spg=49 | Found 42 cell(s): vol=470.3–1411.2 ų Phase 1 — rank 145/160: spg=27 | Found 22 cell(s): vol=470.3–1411.2 ų Phase 1 — rank 146/160: spg=54 | Found 41 cell(s): vol=470.3–1414.7 ų Phase 1 — rank 147/160: spg=61 | Found 39 cell(s): vol=470.3–1411.2 ų Phase 1 — rank 148/160: spg=38 | Found 33 cell(s): vol=470.3–1414.7 ų Phase 1 — rank 149/160: spg=65 | Found 31 cell(s): vol=470.6–1414.7 ų Phase 1 — rank 150/160: spg=35 | Found 31 cell(s): vol=470.6–1414.7 ų Phase 1 — rank 151/160: spg=21 | Found 18 cell(s): vol=470.6–1414.7 ų Phase 1 — rank 152/160: spg=20 | Found 17 cell(s): vol=470.6–1414.7 ų Phase 1 — rank 153/160: spg=39 | Found 13 cell(s): vol=470.3–1414.7 ų Phase 1 — rank 154/160: spg=67 | Found 13 cell(s): vol=470.6–1414.7 ų Phase 1 — rank 155/160: spg=48 | Found 75 cell(s): vol=598.8–1411.2 ų Phase 1 — rank 156/160: spg=71 | Found 45 cell(s): vol=615.9–1290.1 ų Phase 1 — rank 157/160: spg=44 | Found 45 cell(s): vol=615.9–1290.1 ų Phase 1 — rank 158/160: spg=24 | Found 8 cell(s): vol=615.9–1290.1 ų Phase 1 — rank 159/160: spg=23 | Found 8 cell(s): vol=615.9–1290.1 ų Phase 1 — rank 160/160: spg=66 | Found 8 cell(s): vol=858.9–1411.2 ų Phase 2: ranked 24 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 235.1–470.6 ų | Total candidates: 54 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 86 235.1 0.0002 36 12 0.027 7.659 4.007 2 1 83 235.1 0.0002 56 12 0.033 7.659 4.007 3 2 94 235.1 0.0002 58 12 0.034 7.659 4.007 4 1 31 235.1 0.0002 91 16 0.046 7.659 7.661 4.007 5 1 31 235.1 0.0002 106 16 0.049 4.007 7.661 7.659 6 1 31 235.1 0.0002 91 20 0.050 7.659 4.007 7.661 7 1 58 470.3 0.0003 118 10 0.066 4.007 10.836 10.832 8 1 58 470.3 0.0003 118 10 0.066 10.836 4.007 10.832 9 1 55 470.3 0.0003 122 10 0.067 4.007 10.836 10.832 10 1 55 470.3 0.0003 122 10 0.067 10.836 4.007 10.832 11 1 36 470.6 0.0004 118 9 0.077 10.839 10.831 4.009 12 1 55 470.3 0.0003 164 10 0.078 10.836 10.832 4.007 13 1 92 470.2 0.0002 95 21 0.080 7.659 8.014 14 2 63 470.6 0.0004 148 9 0.086 10.839 10.831 4.009 15 4 52 470.3 0.0003 408 10 0.123 10.836 4.007 10.832 16 1 55 470.6 0.0005 159 16 0.123 4.007 15.318 7.666 17 1 55 470.6 0.0005 159 16 0.123 15.318 4.007 7.666 18 1 55 470.6 0.0005 180 20 0.142 7.666 15.318 4.007 19 1 55 470.6 0.0005 180 20 0.142 15.318 7.666 4.007 20 6 62 470.3 0.0003 680 10 0.158 4.007 10.832 10.836 21 6 62 470.3 0.0003 680 10 0.158 10.836 10.832 4.007 22 6 62 470.3 0.0003 848 10 0.177 10.836 4.007 10.832 23 6 62 470.6 0.0005 844 15 0.276 15.318 7.666 4.007 24 6 62 470.6 0.0005 928 19 0.324 15.318 4.007 7.666 [Pair 1/24] vol=235.1 ų, spg=86, dims= 7.659 4.007: 1 WP choices. WP #1: spg=86, count=14, dof=6, n_wps=3, wyckoff=[['8g'], ['2b'], ['8g']] ID 1-1: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.988, -8.916, 0.008, 0.069 3.601, 0.999, 0.020, 0.1, 10.1s [best-energy-ok] ID 2-2: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.988, -8.916, 0.009, 0.044 3.501, 0.999, 0.019, 0.1, 3.5s [best-energy-ok] ID 3-3: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.989, -8.916, 0.008, 0.085 3.486, 0.999, 0.019, 0.1, 2.8s [best-energy-ok] ID 4-4: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.988, -8.916, 0.009, 0.063 3.432, 0.999, 0.018, 0.1, 3.2s [best-energy-ok] ID 5-5: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.988, -8.916, 0.009, 0.080 3.496, 0.999, 0.019, 0.1, 2.8s ID 6-6: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.988, -8.916, 0.009, 0.083 3.443, 0.999, 0.019, 0.1, 3.5s ID 7-7: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.988, -8.915, 0.009, 0.082 3.512, 0.999, 0.019, 0.1, 3.3s ID 8-8: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.891, -8.843, 0.034, 0.057 13.785, 0.980, 0.298, -4.1, 7.4s ID 9-9: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.988, -8.915, 0.009, 0.070 4.764, 0.998, 0.036, -0.4, 3.5s ID 10-12: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.891, -8.842, 0.032, 0.090 43.887, 0.802, 3.018, -17.0, 4.3s ID 11-13: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.895, -8.842, 0.035, 0.103 18.956, 0.963, 0.563, -6.3, 5.0s ID 12-14: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.988, -8.915, 0.009, 0.075 3.653, 0.999, 0.021, 0.0, 3.5s ID 13-15: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.988, -8.915, 0.008, 0.067 3.536, 0.999, 0.020, 0.1, 3.3s ID 14-16: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.988, -8.915, 0.009, 0.069 3.510, 0.999, 0.019, 0.1, 2.8s ID 15-18: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.988, -8.915, 0.009, 0.069 3.529, 0.999, 0.020, 0.1, 3.5s ID 16-19: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.891, -8.842, 0.032, 0.095 43.970, 0.801, 3.029, -17.0, 3.6s ID 17-20: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.891, -8.842, 0.034, 0.077 43.345, 0.806, 2.944, -16.7, 5.5s ID 18-23: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.974, -8.902, 0.018, 0.404 3.476, 0.999, 0.019, 0.1, 2.9s ID 19-24: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.436, -8.208, 0.054, 0.081 ID 20-25: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.891, -8.842, 0.036, 0.085 43.256, 0.807, 2.932, -16.7, 3.7s ID 21-26: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.988, -8.916, 0.009, 0.054 3.447, 0.999, 0.019, 0.1, 2.9s ID 22-27: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.802, -8.714, 0.040, 0.268 55.884, 0.678, 4.893, -22.3, 3.1s ID 23-29: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.891, -8.842, 0.035, 0.081 43.832, 0.802, 3.010, -16.9, 4.3s ID 24-30: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.988, -8.916, 0.008, 0.058 3.616, 0.999, 0.020, 0.0, 3.4s ID 25-31: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.989, -8.916, 0.008, 0.060 3.481, 0.999, 0.019, 0.1, 2.9s ID 26-32: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.988, -8.916, 0.008, 0.064 3.522, 0.999, 0.019, 0.1, 3.2s ID 27-34: * 18 8 86 P42/n 13.32 8g 2b 8g , vol=235.1 ų 0.468, -8.618, 0.012, 0.068 Metrics: Wr=3.4320, R2=0.9988, Chi2=0.0185, score=0.1217, accepted=True, E=-8.9157, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.4320, R2=0.9988, Chi2=0.0185 Best structure saved to 0510/cifs/Match_B4LaOs4_86.cif Accepted solution: spg=86, Wr=3.4320, R2=0.9988, Chi2=0.0185, score=0.1217, E=-8.9157, dE=0.0000, Good fit found early: spg=86, R2=0.9988, Chi2=0.0185, dE_global=0.0000. Stopping search after pair 1/24 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 18.8s 2) Structure inference: 6m 31.4s Total: 15m 50.2s Best solution: spg=86, Wr=3.4320, R2=0.9988, Chi2=0.0185, score=0.1217, E=-8.9157, dE=0.0000, Return best result in spg=86. Best inferred-SG score observed: 0.1217