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B4Yb_127
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4Yb
Crystal Systemtetragonal
Input SG127
Solved SG127
R20.9989
Chi20.0236
Rwp/Wr3.246
Statusaccepted
Valid Structures10
Candidates9
Total Time11m 41.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs8
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 109/160: spg=91 | Found 3 cell(s): vol=827.5–1357.9 ų Phase 1 — rank 110/160: spg=78 | Found 3 cell(s): vol=827.5–1357.9 ų Phase 1 — rank 111/160: spg=76 | Found 3 cell(s): vol=827.5–1357.9 ų Phase 1 — rank 112/160: spg=55 | Found 36 cell(s): vol=206.9–1472.3 ų Phase 1 — rank 113/160: spg=32 | Found 36 cell(s): vol=206.9–1472.3 ų Phase 1 — rank 114/160: spg=41 | Found 2 cell(s): vol=827.9–827.9 ų Phase 1 — rank 115/160: spg=64 | Found 2 cell(s): vol=827.9–827.9 ų Phase 1 — rank 116/160: spg=68 | Found 2 cell(s): vol=827.9 ų Phase 1 — rank 117/160: spg=40 | Found 12 cell(s): vol=595.0–1472.3 ų Phase 1 — rank 118/160: spg=63 | Found 12 cell(s): vol=595.0–1472.3 ų Phase 1 — rank 119/160: spg=36 | Found 12 cell(s): vol=595.0–1472.3 ų Phase 1 — rank 120/160: spg=66 | Found 10 cell(s): vol=595.0–1472.3 ų Phase 1 — rank 121/160: spg=37 | Found 10 cell(s): vol=595.0–1472.3 ų Phase 1 — rank 122/160: spg=51 | Found 50 cell(s): vol=206.9–1472.3 ų Phase 1 — rank 123/160: spg=28 | Found 50 cell(s): vol=206.9–1472.3 ų Phase 1 — rank 124/160: spg=26 | Found 39 cell(s): vol=206.9–1472.3 ų Phase 1 — rank 125/160: spg=47 | Found 112 cell(s): vol=206.9–1472.3 ų Phase 1 — rank 126/160: spg=25 | Found 60 cell(s): vol=206.9–1472.3 ų Phase 1 — rank 127/160: spg=16 | Found 23 cell(s): vol=206.9–1472.3 ų Phase 1 — rank 128/160: spg=17 | Found 51 cell(s): vol=206.9–1472.3 ų Phase 1 — rank 129/160: spg=18 | Found 45 cell(s): vol=206.9–1472.3 ų Phase 1 — rank 130/160: spg=59 | Found 72 cell(s): vol=413.7–1472.3 ų Phase 1 — rank 131/160: spg=31 | Found 72 cell(s): vol=413.7–1472.3 ų Phase 1 — rank 132/160: spg=53 | Found 49 cell(s): vol=413.7–1472.3 ų Phase 1 — rank 133/160: spg=30 | Found 49 cell(s): vol=413.7–1472.3 ų Phase 1 — rank 134/160: spg=50 | Found 32 cell(s): vol=413.7–1472.3 ų Phase 1 — rank 135/160: spg=38 | Found 20 cell(s): vol=413.7–1472.3 ų Phase 1 — rank 136/160: spg=65 | Found 20 cell(s): vol=413.7–1472.3 ų Phase 1 — rank 137/160: spg=35 | Found 20 cell(s): vol=413.7–1472.3 ų Phase 1 — rank 138/160: spg=21 | Found 12 cell(s): vol=413.7–1472.3 ų Phase 1 — rank 139/160: spg=19 | Found 14 cell(s): vol=414.0–1472.3 ų Phase 1 — rank 140/160: spg=58 | Found 65 cell(s): vol=414.0–1472.3 ų Phase 1 — rank 141/160: spg=34 | Found 65 cell(s): vol=414.0–1472.3 ų Phase 1 — rank 142/160: spg=52 | Found 43 cell(s): vol=521.7–1472.3 ų Phase 1 — rank 143/160: spg=62 | Found 44 cell(s): vol=414.0–1472.3 ų Phase 1 — rank 144/160: spg=33 | Found 44 cell(s): vol=414.0–1472.3 ų Phase 1 — rank 145/160: spg=57 | Found 28 cell(s): vol=413.7–1472.3 ų Phase 1 — rank 146/160: spg=29 | Found 28 cell(s): vol=413.7–1472.3 ų Phase 1 — rank 147/160: spg=60 | Found 26 cell(s): vol=521.7–1472.3 ų Phase 1 — rank 148/160: spg=49 | Found 29 cell(s): vol=413.7–1252.2 ų Phase 1 — rank 149/160: spg=27 | Found 16 cell(s): vol=413.7–1252.2 ų Phase 1 — rank 150/160: spg=56 | Found 26 cell(s): vol=521.7–1472.3 ų Phase 1 — rank 151/160: spg=20 | Found 9 cell(s): vol=595.5–1472.3 ų Phase 1 — rank 152/160: spg=54 | Found 15 cell(s): vol=413.7–1134.4 ų Phase 1 — rank 153/160: spg=39 | Found 6 cell(s): vol=785.0–1134.4 ų Phase 1 — rank 154/160: spg=67 | Found 6 cell(s): vol=785.0–1134.4 ų Phase 1 — rank 155/160: spg=61 | Found 12 cell(s): vol=521.7–827.9 ų Phase 1 — rank 156/160: spg=72 | Found 13 cell(s): vol=521.7–1047.5 ų Phase 1 — rank 157/160: spg=45 | Found 13 cell(s): vol=521.7–1047.5 ų Phase 1 — rank 158/160: spg=73 | Found 12 cell(s): vol=521.7–1047.5 ų Phase 1 — rank 159/160: spg=48 | Found 58 cell(s): vol=521.7–1357.0 ų Phase 1 — rank 160/160: spg=71 | Found 45 cell(s): vol=521.7–1357.0 ų Phase 2: ranked 8 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 206.9–827.5 ų | Total candidates: 9 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 1 123 206.9 0.0007 24 4 0.027 7.124 4.077 2 2 127 206.9 0.0007 64 1 0.028 7.124 4.077 3 1 65 413.7 0.0003 84 5 0.055 10.078 10.071 4.076 4 1 58 414.0 0.0006 116 17 0.146 7.129 7.124 8.151 5 1 62 414.0 0.0006 116 17 0.146 7.124 8.151 7.129 6 1 84 413.8 0.0007 116 15 0.148 7.124 8.153 7 1 119 827.5 0.0007 172 10 0.212 10.074 8.153 8 1 194 824.7 0.0214 168 21 1.135 8.167 14.278 [Pair 1/8] vol=206.9 ų, spg=123, dims= 7.124 4.077: 1 WP choices. WP #1: spg=123, count=1, dof=6, n_wps=9, wyckoff=[['4i', '4i', '2h', '2h', '2e', '1c', '1a'], ['2g', '2g']] [Pair 2/8] vol=206.9 ų, spg=127, dims= 7.124 4.077: 2 WP choices. WP #1: spg=127, count=2, dof=5, n_wps=4, wyckoff=[['8i', '4g', '4e'], ['4h']] ID 1-2: * 20 7 127 P4/mbm 6.94 8i 4g 4e 4h , vol=206.9 ų 0.969, -6.130, 0.002, 0.069 3.246, 0.999, 0.024, 0.2, 10.8s [best-energy-ok] ID 2-8: * 20 7 127 P4/mbm 6.94 8i 4g 4e 4h , vol=206.9 ų 0.958, -6.127, 0.001, 0.396 3.246, 0.999, 0.024, 0.2, 2.0s [best-energy-ok] ID 3-13: * 20 7 127 P4/mbm 6.94 8i 4g 4e 4h , vol=206.9 ų 0.971, -6.130, 0.002, 0.087 3.247, 0.999, 0.024, 0.2, 2.5s ID 4-15: * 20 7 127 P4/mbm 6.94 8i 4g 4e 4h , vol=206.9 ų 0.973, -6.130, 0.001, 0.212 3.247, 0.999, 0.024, 0.2, 2.1s ID 5-17: * 20 7 127 P4/mbm 6.94 8i 4g 4e 4h , vol=206.9 ų 0.971, -6.131, 0.002, 0.063 3.247, 0.999, 0.024, 0.2, 1.8s ID 6-22: * 20 7 127 P4/mbm 6.94 8i 4g 4e 4h , vol=206.9 ų 0.971, -6.130, 0.002, 0.093 3.246, 0.999, 0.024, 0.2, 2.1s ID 7-27: * 20 7 127 P4/mbm 6.94 8i 4g 4e 4h , vol=206.9 ų 0.974, -6.131, 0.002, 0.083 3.246, 0.999, 0.024, 0.2, 2.0s [best-energy-ok] ID 8-29: * 20 7 127 P4/mbm 6.94 8i 4g 4e 4h , vol=206.9 ų 0.981, -6.131, 0.002, 0.046 3.247, 0.999, 0.024, 0.2, 2.1s ID 9-30: * 20 7 127 P4/mbm 6.94 8i 4g 4e 4h , vol=206.9 ų 0.976, -6.131, 0.002, 0.043 3.247, 0.999, 0.024, 0.2, 1.9s Metrics: Wr=3.2460, R2=0.9989, Chi2=0.0236, score=0.1952, accepted=True, E=-6.1305, dE=0.0001 Final refinement results: Wr=3.2460, R2=0.9989, Chi2=0.0236 Best structure saved to 0510/cifs/Match_B4Yb_127.cif Accepted solution: spg=127, Wr=3.2460, R2=0.9989, Chi2=0.0236, score=0.1952, E=-6.1305, dE=0.0001, Good fit found for spg=127, but skipping early stop because only 9 structures have been explored WP #2: spg=127, count=2, dof=5, n_wps=4, wyckoff=[['8i', '4h', '4e'], ['4g']] ID 10-8: * 20 7 127 P4/mbm 6.94 8i 4h 4e 4g , vol=206.9 ų 0.785, -4.404, 0.092, 0.058 64.934, 0.563, 9.455, -27.0, 10.5s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=127, Wr=3.2460, R2=0.9989, Chi2=0.0236, score=0.1952, E=-6.1305, dE=0.0001, Good fit found early: spg=127, R2=0.9989, Chi2=0.0236, dE_global=0.0001. Stopping search after pair 2/8 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 59.0s 2) Structure inference: 2m 42.2s Total: 11m 41.2s Best solution: spg=127, Wr=3.2460, R2=0.9989, Chi2=0.0236, score=0.1952, E=-6.1305, dE=0.0001, Return best result in spg=127. Best inferred-SG score observed: 0.1952