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AuLi5O4_70
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAuLi5O4
Crystal Systemorthorhombic
Input SG70
Solved SG70
R20.9985
Chi20.0287
Rwp/Wr3.7694
Statusaccepted
Valid Structures10
Candidates12
Total Time18m 21.1s
Search Details
Phase 1 SGs50
Phase 2 Pairs12
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 16/50: spg=56 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 17/50: spg=55 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 18/50: spg=54 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 19/50: spg=53 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 20/50: spg=52 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 21/50: spg=51 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 22/50: spg=50 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 23/50: spg=49 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 24/50: spg=48 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 25/50: spg=47 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 26/50: spg=42 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 27/50: spg=41 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 28/50: spg=40 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 29/50: spg=39 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 30/50: spg=38 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 31/50: spg=37 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 32/50: spg=36 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 33/50: spg=35 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 34/50: spg=34 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 35/50: spg=33 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 36/50: spg=32 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 37/50: spg=31 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 38/50: spg=30 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 39/50: spg=29 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 40/50: spg=28 | Found 6 cell(s): vol=856.3–856.3 ų Phase 1 — rank 41/50: spg=27 | Found 3 cell(s): vol=856.3–856.3 ų Phase 1 — rank 42/50: spg=26 | Found 3 cell(s): vol=856.3–856.3 ų Phase 1 — rank 43/50: spg=25 | Found 3 cell(s): vol=856.3–856.3 ų Phase 1 — rank 44/50: spg=22 | Found 1 cell(s): vol=856.3 ų Phase 1 — rank 45/50: spg=21 | Found 1 cell(s): vol=856.3 ų Phase 1 — rank 46/50: spg=20 | Found 3 cell(s): vol=856.3–856.3 ų Phase 1 — rank 47/50: spg=19 | Found 1 cell(s): vol=856.3 ų Phase 1 — rank 48/50: spg=18 | Found 3 cell(s): vol=856.3–856.3 ų Phase 1 — rank 49/50: spg=17 | Found 3 cell(s): vol=856.3–856.3 ų Phase 1 — rank 50/50: spg=16 | Found 1 cell(s): vol=856.3 ų Phase 2: ranked 12 (cell, SPG) pair(s) from 50 seed SPG candidates. Volume range: 856.3–856.3 ų | Total candidates: 12 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 70 856.3 0.0004 41 1 0.042 19.205 7.474 5.967 2 1 70 856.3 0.0004 41 1 0.042 7.474 19.205 5.967 3 1 70 856.3 0.0004 45 1 0.044 5.967 19.205 7.474 4 1 70 856.3 0.0004 45 1 0.044 19.205 5.967 7.474 5 1 70 856.3 0.0004 69 1 0.055 5.967 7.474 19.205 6 1 70 856.3 0.0004 69 1 0.055 7.474 5.967 19.205 7 1 64 856.3 0.0004 127 1 0.074 19.205 5.967 7.474 8 1 64 856.3 0.0004 129 1 0.075 19.205 7.474 5.967 9 1 64 856.3 0.0004 187 1 0.090 7.474 5.967 19.205 10 1 64 856.3 0.0004 199 1 0.093 5.967 7.474 19.205 11 1 64 856.3 0.0004 201 1 0.093 7.474 19.205 5.967 12 1 64 856.3 0.0004 211 1 0.095 5.967 19.205 7.474 [Pair 1/12] vol=856.3 ų, spg=70, dims= 19.205 7.474 5.967: 1 WP choices. WP #1: spg=70, count=1, dof=5, n_wps=5, wyckoff=[['8b'], ['16g', '16g', '8a'], ['32h']] [Pair 2/12] vol=856.3 ų, spg=70, dims= 7.474 19.205 5.967: 1 WP choices. WP #1: spg=70, count=1, dof=5, n_wps=5, wyckoff=[['8b'], ['16g', '16g', '8a'], ['32h']] [Pair 3/12] vol=856.3 ų, spg=70, dims= 5.967 19.205 7.474: 1 WP choices. WP #1: spg=70, count=1, dof=5, n_wps=5, wyckoff=[['8b'], ['16g', '16g', '8a'], ['32h']] [Pair 4/12] vol=856.3 ų, spg=70, dims= 19.205 5.967 7.474: 1 WP choices. WP #1: spg=70, count=1, dof=5, n_wps=5, wyckoff=[['8b'], ['16g', '16g', '8a'], ['32h']] ID 1-24: * 80 8 70 Fddd 4.59 8b 16g 16g 8a 32h , vol=856.3 ų 0.962, -1.208, 0.299, 0.087 7.552, 0.994, 0.115, -1.6, 23.0s [best-energy-ok] Metrics: Wr=7.5521, R2=0.9940, Chi2=0.1154, score=-1.5529, accepted=True, E=-1.2079, dE=0.0000 Final refinement results: Wr=7.5521, R2=0.9940, Chi2=0.1154 Best structure saved to 0510/cifs/Match_AuLi5O4_70.cif Accepted solution: spg=70, Wr=7.5521, R2=0.9940, Chi2=0.1154, score=-1.5529, E=-1.2079, dE=0.0000, Good fit found for spg=70, but skipping early stop because only 1 structures have been explored [Pair 5/12] vol=856.3 ų, spg=70, dims= 5.967 7.474 19.205: 1 WP choices. WP #1: spg=70, count=1, dof=5, n_wps=5, wyckoff=[['8b'], ['16g', '16g', '8a'], ['32h']] ID 2-4: * 80 8 70 Fddd 4.59 8b 16g 16g 8a 32h , vol=856.3 ų 0.974, -4.404, 0.055, 0.234 5.845, 0.996, 0.069, -0.9, 3.4s [best-energy-ok] ID 3-9: * 80 8 70 Fddd 4.59 8b 16g 16g 8a 32h , vol=856.3 ų 0.913, -4.388, 0.045, 0.253 3.771, 0.999, 0.029, -0.0, 3.5s [best-energy-ok] ID 4-14: * 80 8 70 Fddd 4.59 8b 16g 16g 8a 32h , vol=856.3 ų 0.918, -4.249, 0.006, 0.091 8.656, 0.992, 0.152, -2.0, 2.4s ID 5-16: * 80 8 70 Fddd 4.59 8b 16g 16g 8a 32h , vol=856.3 ų 0.988, -4.786, 0.001, 0.070 3.769, 0.999, 0.029, -0.0, 2.6s [best-energy-ok] ID 6-17: * 80 8 70 Fddd 4.59 8b 16g 16g 8a 32h , vol=856.3 ų 0.913, -4.393, 0.055, 0.074 3.782, 0.998, 0.029, -0.0, 4.1s ID 7-20: * 80 8 70 Fddd 4.59 8b 16g 16g 8a 32h , vol=856.3 ų 0.905, -3.556, 0.146, 0.079 12.367, 0.984, 0.309, -3.5, 44.5s ID 8-23: * 80 8 70 Fddd 4.59 8b 16g 16g 8a 32h , vol=856.3 ų 0.916, -4.387, 0.078, 0.199 6.295, 0.996, 0.080, -1.0, 3.2s ID 9-25: * 80 8 70 Fddd 4.59 8b 16g 16g 8a 32h , vol=856.3 ų 0.929, -4.429, 0.023, 0.088 3.714, 0.999, 0.028, 0.0, 3.1s ID 10-27: * 80 8 70 Fddd 4.59 8b 16g 16g 8a 32h , vol=856.3 ų 0.915, -4.393, 0.065, 0.069 6.279, 0.996, 0.080, -1.0, 3.2s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.7694, R2=0.9985, Chi2=0.0287, score=-0.0158, accepted=True, E=-4.7864, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.7694, R2=0.9985, Chi2=0.0287 Best structure saved to 0510/cifs/Match_AuLi5O4_70.cif Accepted solution: spg=70, Wr=3.7694, R2=0.9985, Chi2=0.0287, score=-0.0158, E=-4.7864, dE=0.0000, Good fit found early: spg=70, R2=0.9985, Chi2=0.0287, dE_global=0.0000. Stopping search after pair 5/12 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 1m 06.7s 2) Structure inference: 17m 14.4s Total: 18m 21.1s Best solution: spg=70, Wr=3.7694, R2=0.9985, Chi2=0.0287, score=-0.0158, E=-4.7864, dE=0.0000, Return best result in spg=70. Best inferred-SG score observed: -0.0158