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B4Co4U_137
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4Co4U
Crystal Systemtetragonal
Input SG137
Solved SG86
R20.9988
Chi20.0224
Rwp/Wr3.415
Statusaccepted
Valid Structures10
Candidates25
Total Time10m 04.7s
Search Details
Phase 1 SGs157
Phase 2 Pairs15
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 117/157: spg=34 | Found 88 cell(s): vol=349.4–1498.0 ų Phase 1 — rank 118/157: spg=48 | Found 88 cell(s): vol=349.4–1498.0 ų Phase 1 — rank 119/157: spg=51 | Found 59 cell(s): vol=349.4–1495.8 ų Phase 1 — rank 120/157: spg=28 | Found 59 cell(s): vol=349.4–1495.8 ų Phase 1 — rank 121/157: spg=26 | Found 45 cell(s): vol=349.4–1468.8 ų Phase 1 — rank 122/157: spg=52 | Found 55 cell(s): vol=349.4–1498.0 ų Phase 1 — rank 123/157: spg=53 | Found 54 cell(s): vol=349.4–1495.8 ų Phase 1 — rank 124/157: spg=30 | Found 54 cell(s): vol=349.4–1495.8 ų Phase 1 — rank 125/157: spg=50 | Found 53 cell(s): vol=349.4–1468.8 ų Phase 1 — rank 126/157: spg=55 | Found 49 cell(s): vol=349.4–1495.8 ų Phase 1 — rank 127/157: spg=32 | Found 49 cell(s): vol=349.4–1495.8 ų Phase 1 — rank 128/157: spg=60 | Found 47 cell(s): vol=349.4–1498.0 ų Phase 1 — rank 129/157: spg=56 | Found 44 cell(s): vol=349.4–1498.0 ų Phase 1 — rank 130/157: spg=62 | Found 43 cell(s): vol=349.4–1495.8 ų Phase 1 — rank 131/157: spg=33 | Found 43 cell(s): vol=349.4–1495.8 ų Phase 1 — rank 132/157: spg=57 | Found 37 cell(s): vol=349.4–1495.8 ų Phase 1 — rank 133/157: spg=54 | Found 42 cell(s): vol=349.4–1468.8 ų Phase 1 — rank 134/157: spg=29 | Found 37 cell(s): vol=349.4–1495.8 ų Phase 1 — rank 135/157: spg=61 | Found 43 cell(s): vol=349.4–1468.8 ų Phase 1 — rank 136/157: spg=49 | Found 32 cell(s): vol=349.4–1468.8 ų Phase 1 — rank 137/157: spg=27 | Found 18 cell(s): vol=349.4–1468.8 ų Phase 1 — rank 138/157: spg=65 | Found 37 cell(s): vol=349.4–1495.8 ų Phase 1 — rank 139/157: spg=38 | Found 37 cell(s): vol=349.4–1495.8 ų Phase 1 — rank 140/157: spg=35 | Found 37 cell(s): vol=349.4–1495.8 ų Phase 1 — rank 141/157: spg=21 | Found 17 cell(s): vol=349.4–1468.8 ų Phase 1 — rank 142/157: spg=20 | Found 17 cell(s): vol=349.4–1468.8 ų Phase 1 — rank 143/157: spg=67 | Found 27 cell(s): vol=349.4–1495.8 ų Phase 1 — rank 144/157: spg=39 | Found 27 cell(s): vol=349.4–1495.8 ų Phase 1 — rank 145/157: spg=66 | Found 12 cell(s): vol=349.4–1468.8 ų Phase 1 — rank 146/157: spg=37 | Found 12 cell(s): vol=349.4–1468.8 ų Phase 1 — rank 147/157: spg=68 | Found 10 cell(s): vol=349.4–1397.6 ų Phase 1 — rank 148/157: spg=71 | Found 78 cell(s): vol=698.6–1498.0 ų Phase 1 — rank 149/157: spg=44 | Found 78 cell(s): vol=698.6–1498.0 ų Phase 1 — rank 150/157: spg=24 | Found 15 cell(s): vol=698.6–1498.0 ų Phase 1 — rank 151/157: spg=23 | Found 15 cell(s): vol=698.6–1498.0 ų Phase 1 — rank 152/157: spg=74 | Found 42 cell(s): vol=698.6–1498.0 ų Phase 1 — rank 153/157: spg=46 | Found 42 cell(s): vol=698.6–1498.0 ų Phase 1 — rank 154/157: spg=73 | Found 6 cell(s): vol=698.6–1397.6 ų Phase 1 — rank 155/157: spg=69 | Found 3 cell(s): vol=1397.6 ų Phase 1 — rank 156/157: spg=42 | Found 3 cell(s): vol=1397.6 ų Phase 1 — rank 157/157: spg=22 | Found 1 cell(s): vol=1397.6 ų Phase 2: ranked 15 (cell, SPG) pair(s) from 157 seed SPG candidates. Volume range: 174.6–1047.9 ų | Total candidates: 25 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 1 137 174.6 0.0004 22 11 0.032 5.002 6.981 2 1 86 174.6 0.0004 32 11 0.039 5.002 6.981 3 1 114 174.6 0.0004 32 11 0.039 5.002 6.981 4 1 83 174.6 0.0004 40 11 0.043 5.002 6.981 5 2 94 174.6 0.0004 54 11 0.050 5.002 6.981 6 1 36 349.4 0.0003 105 9 0.085 7.074 7.072 6.984 7 1 58 349.4 0.0003 110 9 0.087 7.074 7.072 6.984 8 2 63 349.4 0.0003 110 9 0.087 7.074 7.072 6.984 9 1 55 349.4 0.0003 118 9 0.090 7.074 7.072 6.984 10 1 92 349.3 0.0004 97 20 0.126 5.002 13.962 11 4 52 349.4 0.0003 316 9 0.148 7.074 7.072 6.984 12 6 62 349.4 0.0003 604 9 0.204 7.074 7.072 6.984 13 1 68 1047.9 0.0015 211 12 0.440 7.077 7.074 20.933 14 1 68 1047.8 0.0010 211 20 0.480 21.204 7.074 6.986 15 1 68 1047.8 0.0010 225 20 0.496 7.074 21.204 6.986 [Pair 1/15] vol=174.6 ų, spg=137, dims= 5.002 6.981: 1 WP choices. WP #1: spg=137, count=26, dof=4, n_wps=3, wyckoff=[['8g'], ['8g'], ['2b']] ID 1-1: * 18 6 137 P42/nmc 9.83 8g 8g 2b , vol=174.6 ų 0.976, -6.706, 0.201, 0.089 11.867, 0.985, 0.270, -3.3, 11.3s [best-energy-ok] ID 2-2: * 18 6 137 P42/nmc 9.83 8g 8g 2b , vol=174.6 ų 0.975, -6.707, 0.204, 0.046 7.081, 0.995, 0.096, -1.4, 2.0s [best-energy-ok] ID 3-8: * 18 6 137 P42/nmc 9.83 8g 8g 2b , vol=174.6 ų 0.976, -6.707, 0.203, 0.095 7.375, 0.994, 0.104, -1.5, 2.1s ID 4-13: * 18 6 137 P42/nmc 9.83 8g 8g 2b , vol=174.6 ų 0.926, -7.472, 0.008, 0.247 3.605, 0.999, 0.025, 0.1, 10.8s [best-energy-ok] ID 5-16: * 18 6 137 P42/nmc 9.83 8g 8g 2b , vol=174.6 ų 0.991, -7.804, 0.000, 0.098 3.456, 0.999, 0.023, 0.1, 3.4s [best-energy-ok] ID 6-17: * 18 6 137 P42/nmc 9.83 8g 8g 2b , vol=174.6 ų 0.991, -7.804, 0.001, 0.090 3.456, 0.999, 0.023, 0.1, 3.2s ID 7-18: * 18 6 137 P42/nmc 9.83 8g 8g 2b , vol=174.6 ų 0.928, -7.472, 0.009, 0.083 3.592, 0.999, 0.025, 0.1, 10.9s ID 8-21: * 18 6 137 P42/nmc 9.83 8g 8g 2b , vol=174.6 ų 0.923, -7.471, 0.013, 0.091 5.307, 0.997, 0.054, -0.6, 11.6s Metrics: Wr=3.4559, R2=0.9988, Chi2=0.0229, score=0.1112, accepted=True, E=-7.8035, dE=0.0002 Final refinement results: Wr=3.4559, R2=0.9988, Chi2=0.0229 Best structure saved to 0510/cifs/Match_B4Co4U_137.cif Accepted solution: spg=137, Wr=3.4559, R2=0.9988, Chi2=0.0229, score=0.1112, E=-7.8035, dE=0.0002, Good fit found for spg=137, but skipping early stop because only 8 structures have been explored [Pair 2/15] vol=174.6 ų, spg=86, dims= 5.002 6.981: 1 WP choices. WP #1: spg=86, count=14, dof=6, n_wps=3, wyckoff=[['8g'], ['8g'], ['2b']] ID 9-2: * 18 8 86 P42/n 9.83 8g 8g 2b , vol=174.6 ų 0.991, -7.803, 0.001, 0.076 3.415, 0.999, 0.022, 0.1, 2.7s [best-energy-ok] ID 10-3: * 18 8 86 P42/n 9.83 8g 8g 2b , vol=174.6 ų 0.633, -4.722, 0.033, 0.059 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.4150, R2=0.9988, Chi2=0.0224, score=0.1277, accepted=True, E=-7.8029, dE=0.0009 Early stop: excellent solution found. Final refinement results: Wr=3.4150, R2=0.9988, Chi2=0.0224 Best structure saved to 0510/cifs/Match_B4Co4U_86.cif Accepted solution: spg=86, Wr=3.4150, R2=0.9988, Chi2=0.0224, score=0.1277, E=-7.8029, dE=0.0009, Good fit found early: spg=86, R2=0.9988, Chi2=0.0224, dE_global=0.0009. Stopping search after pair 2/15 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 18.2s 2) Structure inference: 2m 46.5s Total: 10m 04.7s Best solution: spg=86, Wr=3.4150, R2=0.9988, Chi2=0.0224, score=0.1277, E=-7.8029, dE=0.0009, Return best result in spg=86. Best inferred-SG score observed: 0.1277