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B8LuRh8Y_115
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB8LuRh8Y
Crystal Systemtetragonal
Input SG115
Solved SG81
R20.999
Chi20.025
Rwp/Wr3.0678
Statusaccepted
Valid Structures10
Candidates9
Total Time13m 17.0s
Search Details
Phase 1 SGs134
Phase 2 Pairs6
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 85/134: spg=16 | Found 19 cell(s): vol=212.9–1472.1 ų Phase 1 — rank 86/134: spg=17 | Found 41 cell(s): vol=212.9–1472.1 ų Phase 1 — rank 87/134: spg=18 | Found 36 cell(s): vol=425.6–1472.1 ų Phase 1 — rank 88/134: spg=59 | Found 58 cell(s): vol=425.6–1472.1 ų Phase 1 — rank 89/134: spg=31 | Found 58 cell(s): vol=425.6–1472.1 ų Phase 1 — rank 90/134: spg=51 | Found 42 cell(s): vol=212.9–1472.1 ų Phase 1 — rank 91/134: spg=28 | Found 42 cell(s): vol=212.9–1472.1 ų Phase 1 — rank 92/134: spg=26 | Found 33 cell(s): vol=212.9–1472.1 ų Phase 1 — rank 93/134: spg=53 | Found 39 cell(s): vol=425.6–1451.7 ų Phase 1 — rank 94/134: spg=30 | Found 39 cell(s): vol=425.6–1451.7 ų Phase 1 — rank 95/134: spg=55 | Found 25 cell(s): vol=425.6–1408.6 ų Phase 1 — rank 96/134: spg=32 | Found 25 cell(s): vol=425.6–1408.6 ų Phase 1 — rank 97/134: spg=50 | Found 25 cell(s): vol=425.6–1408.6 ų Phase 1 — rank 98/134: spg=38 | Found 19 cell(s): vol=425.6–1279.9 ų Phase 1 — rank 99/134: spg=65 | Found 17 cell(s): vol=425.6–1279.9 ų Phase 1 — rank 100/134: spg=35 | Found 17 cell(s): vol=425.6–1279.9 ų Phase 1 — rank 101/134: spg=21 | Found 10 cell(s): vol=425.6–1279.9 ų Phase 1 — rank 102/134: spg=20 | Found 5 cell(s): vol=640.2–1224.0 ų Phase 1 — rank 103/134: spg=39 | Found 5 cell(s): vol=849.5–1206.0 ų Phase 1 — rank 104/134: spg=67 | Found 5 cell(s): vol=849.5–1206.0 ų Phase 1 — rank 105/134: spg=72 | Found 9 cell(s): vol=851.2–1408.6 ų Phase 1 — rank 106/134: spg=45 | Found 9 cell(s): vol=851.2–1408.6 ų Phase 1 — rank 107/134: spg=74 | Found 21 cell(s): vol=851.2–1472.1 ų Phase 1 — rank 108/134: spg=46 | Found 21 cell(s): vol=851.2–1472.1 ų Phase 1 — rank 109/134: spg=19 | Found 10 cell(s): vol=640.2–1472.1 ų Phase 1 — rank 110/134: spg=58 | Found 44 cell(s): vol=640.2–1472.1 ų Phase 1 — rank 111/134: spg=34 | Found 44 cell(s): vol=640.2–1472.1 ų Phase 1 — rank 112/134: spg=48 | Found 42 cell(s): vol=640.2–1472.1 ų Phase 1 — rank 113/134: spg=71 | Found 36 cell(s): vol=851.2–1472.1 ų Phase 1 — rank 114/134: spg=44 | Found 36 cell(s): vol=851.2–1472.1 ų Phase 1 — rank 115/134: spg=24 | Found 7 cell(s): vol=851.2–1472.1 ų Phase 1 — rank 116/134: spg=23 | Found 7 cell(s): vol=851.2–1472.1 ų Phase 1 — rank 117/134: spg=41 | Found 2 cell(s): vol=851.3–1204.1 ų Phase 1 — rank 118/134: spg=64 | Found 2 cell(s): vol=851.3–1204.1 ų Phase 1 — rank 119/134: spg=62 | Found 26 cell(s): vol=640.2–1451.7 ų Phase 1 — rank 120/134: spg=33 | Found 26 cell(s): vol=640.2–1451.7 ų Phase 1 — rank 121/134: spg=52 | Found 27 cell(s): vol=640.2–1451.7 ų Phase 1 — rank 122/134: spg=60 | Found 15 cell(s): vol=640.2–1408.6 ų Phase 1 — rank 123/134: spg=56 | Found 15 cell(s): vol=640.2–1408.6 ų Phase 1 — rank 124/134: spg=49 | Found 24 cell(s): vol=425.9–1408.6 ų Phase 1 — rank 125/134: spg=27 | Found 13 cell(s): vol=425.9–1408.6 ų Phase 1 — rank 126/134: spg=57 | Found 18 cell(s): vol=425.9–1408.6 ų Phase 1 — rank 127/134: spg=29 | Found 18 cell(s): vol=425.9–1408.6 ų Phase 1 — rank 128/134: spg=54 | Found 7 cell(s): vol=849.5–1206.0 ų Phase 1 — rank 129/134: spg=61 | Found 6 cell(s): vol=851.3–1204.1 ų Phase 1 — rank 130/134: spg=12 | Found 17 cell(s): vol=426.7–1434.5 ų Phase 1 — rank 131/134: spg=8 | Found 17 cell(s): vol=426.7–1434.5 ų Phase 1 — rank 132/134: spg=5 | Found 17 cell(s): vol=426.7–1434.5 ų Phase 1 — rank 133/134: spg=15 | Found 4 cell(s): vol=640.2–1434.5 ų Phase 1 — rank 134/134: spg=9 | Found 4 cell(s): vol=640.2–1434.5 ų Phase 2: ranked 6 (cell, SPG) pair(s) from 134 seed SPG candidates. Volume range: 212.8–851.2 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 1 115 212.8 0.0005 48 9 0.039 5.344 7.452 2 1 81 212.8 0.0005 68 9 0.046 5.344 7.452 3 1 75 212.8 0.0005 82 9 0.051 5.344 7.452 4 4 123 212.8 0.0005 124 9 0.062 5.344 7.452 5 1 124 425.7 0.0010 48 13 0.088 5.345 14.902 6 1 120 851.2 0.0005 112 9 0.118 7.557 14.903 [Pair 1/6] vol=212.8 ų, spg=115, dims= 5.344 7.452: 1 WP choices. WP #1: spg=115, count=2, dof=8, n_wps=6, wyckoff=[['4k', '4j'], ['1b'], ['4k', '4j'], ['1d']] ID 1-4: * 18 10 115 P-4m2 9.16 4k 4j 1b 4k 4j 1d , vol=212.8 ų 0.784, -4.861, 0.064, 0.285 75.603, 0.407, 15.196, -32.7, 24.0s [best-energy-ok] ID 2-5: * 18 10 115 P-4m2 9.16 4k 4j 1b 4k 4j 1d , vol=212.8 ų 0.759, -7.148, 0.025, 0.052 76.698, 0.390, 15.639, -33.2, 9.3s ID 3-15: * 18 10 115 P-4m2 9.16 4k 4j 1b 4k 4j 1d , vol=212.8 ų 0.912, -6.735, 0.135, 0.061 21.262, 0.953, 1.202, -7.3, 25.8s ID 4-24: * 18 10 115 P-4m2 9.16 4k 4j 1b 4k 4j 1d , vol=212.8 ų 0.991, -7.425, 0.006, 0.081 3.068, 0.999, 0.025, 0.3, 2.8s [best-energy-ok] Metrics: Wr=3.0678, R2=0.9990, Chi2=0.0250, score=0.2664, accepted=True, E=-7.4247, dE=0.0000 Final refinement results: Wr=3.0678, R2=0.9990, Chi2=0.0250 Best structure saved to 0510/cifs/Match_B8LuRh8Y_115.cif Accepted solution: spg=115, Wr=3.0678, R2=0.9990, Chi2=0.0250, score=0.2664, E=-7.4247, dE=0.0000, Good fit found for spg=115, but skipping early stop because only 4 structures have been explored [Pair 2/6] vol=212.8 ų, spg=81, dims= 5.344 7.452: 1 WP choices. WP #1: spg=81, count=2, dof=12, n_wps=6, wyckoff=[['4h', '4h'], ['1d'], ['4h', '4h'], ['1a']] ID 5-3: * 18 14 81 P-4 9.16 4h 4h 1d 4h 4h 1a , vol=212.8 ų 0.990, -7.424, 0.007, 0.064 3.226, 0.999, 0.028, 0.2, 3.4s [best-energy-ok] ID 6-5: * 18 14 81 P-4 9.16 4h 4h 1d 4h 4h 1a , vol=212.8 ų 0.764, -7.017, 0.078, 0.069 73.678, 0.437, 14.432, -31.7, 17.4s ID 7-6: * 18 14 81 P-4 9.16 4h 4h 1d 4h 4h 1a , vol=212.8 ų 0.768, -7.288, 0.005, 0.068 75.818, 0.404, 15.283, -32.8, 19.0s ID 8-7: * 18 14 81 P-4 9.16 4h 4h 1d 4h 4h 1a , vol=212.8 ų 0.991, -7.425, 0.006, 0.049 3.207, 0.999, 0.027, 0.2, 3.7s [best-energy-ok] ID 9-9: * 18 14 81 P-4 9.16 4h 4h 1d 4h 4h 1a , vol=212.8 ų 0.856, -6.137, 0.152, 0.248 58.558, 0.644, 9.116, -24.3, 48.6s ID 10-14: * 18 14 81 P-4 9.16 4h 4h 1d 4h 4h 1a , vol=212.8 ų 0.965, -6.975, 0.141, 0.051 3.501, 0.999, 0.033, 0.1, 3.8s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.2072, R2=0.9989, Chi2=0.0273, score=0.2101, accepted=True, E=-7.4246, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.2072, R2=0.9989, Chi2=0.0273 Best structure saved to 0510/cifs/Match_B8LuRh8Y_81.cif Accepted solution: spg=81, Wr=3.2072, R2=0.9989, Chi2=0.0273, score=0.2101, E=-7.4246, dE=0.0002, Good fit found early: spg=81, R2=0.9989, Chi2=0.0273, dE_global=0.0002. Stopping search after pair 2/6 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 06.1s 2) Structure inference: 6m 10.9s Total: 13m 17.0s Best solution: spg=115, Wr=3.0678, R2=0.9990, Chi2=0.0250, score=0.2664, E=-7.4247, dE=0.0000, Return best result in spg=115. Best inferred-SG score observed: 0.2664